4494378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 13 13 14 14 14 15 15 15 17 18 18 19 19 20 21 21 21 12 11 13 15 16 6 11 27 12 28 12 16 29 9 10 11 22 10 25 26 23 24 17 18 17 19 21 16 30 31 32 20 33 20 34 35 36 37 38 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 4.5981 8.0622 3.732 3.732 6.3301 6.3301 5.4641 7.1962 7.6962 6.6962 7.1962 5.4641 3.732 2.866 4.5981 4.5981 2.866 4.5981 3.732 4.5981 2 7.795 6.5885 6.1135 8.2788 7.8038 5.7932 6.8671 6.001 4.8101 5.2087 2.3291 5.135 3.732 5.135 1.69 1.4631 2.31 1.567 2.567 -1.933 0.067 2.567 1.567 0.067 4.067 4.933 4.933 3.067 1.067 -2.933 -4.433 -1.433 -0.433 -3.433 -3.433 -4.933 -4.433 -4.933 3.9065 5.5436 4.721 4.721 5.5436 2.877 1.257 -0.243 -2.0156 -1.3254 -3.123 -3.123 -5.553 -4.743 -4.3961 -5.243 -5.47 8 8 8 8 8 8 13 13 14 14 18 19 17 18 17 19 20 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 412 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0733000400000000000000000001800000000000000300000000000000000010000001E04180000000D04A19802330682E204008C022152100202080020200B1EA8014608888E263284B11E833820B4D11318A80780C0100E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[(cyclopropanecarbonylamino)carbamothioyl]-2-(3-methylphenoxy)acetamide IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[[[cyclopropyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]-2-(3-methylphenoxy)acetamide IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[(cyclopropanecarbonylamino)carbamothioyl]-2-(3-methylphenoxy)acetamide IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[(cyclopropylcarbonylamino)carbamothioyl]-2-(3-methylphenoxy)ethanamide IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[(cyclopropanecarbonylamino)thiocarbamoyl]-2-(3-methylphenoxy)acetamide InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C14H17N3O3S/c1-9-3-2-4-11(7-9)20-8-12(18)15-14(21)17-16-13(19)10-5-6-10/h2-4,7,10H,5-6,8H2,1H3,(H,16,19)(H2,15,17,18,21) InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 YJAVCBNOOSSLPY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 307.099062 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C14H17N3O3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 307.36808 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=CC(=CC=C1)OCC(=O)NC(=S)NNC(=O)C2CC2 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=CC(=CC=C1)OCC(=O)NC(=S)NNC(=O)C2CC2 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 112 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 307.099062 21 0 0 0 0 0 0 0 1 10