4508775 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 16 16 8 7 7 7 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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 11 12 12 12 13 13 13 15 15 16 16 8 11 14 10 5 10 22 14 25 13 14 26 9 10 11 9 12 17 18 19 20 21 15 23 24 16 27 28 29 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 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 3.5878 5.6859 2.2218 3.9538 3.9538 4.8198 3.0878 2.5878 2.2788 3.0878 3.8968 2 5.6859 4.8198 5.6859 6.5519 1.6891 4.4865 1.4984 1.6356 2.5016 4.4908 5.8979 6.2964 3.4169 4.2829 5.1489 7.0888 6.5519 -3.3649 0.6739 -0.3261 -0.3261 0.6739 2.1739 -1.8261 -3.3649 -2.4139 -0.8261 -2.4139 -4.1739 2.6739 1.1739 3.6739 4.1739 -2.2223 -2.2223 -3.8095 -4.6755 -4.5384 -0.6361 2.0913 2.7816 0.9839 2.4839 3.9839 3.8639 4.7939 8 8 8 8 8 1 1 7 7 8 8 11 9 11 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 283 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0732000600000000000000000000000000120000000000000000000000000018000001E04180000000C00C5D804B30182E200088C022152100083008024081B5EA8990804C8882032A095118001007090022889861800000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-allyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[(5-methyl-3-thiophenyl)-oxomethyl]amino]-3-prop-2-enylthiourea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(5-methylthiophene-3-carbonyl)amino]-3-prop-2-enylthiourea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(5-methylthiophene-3-carbonyl)amino]-3-prop-2-enylthiourea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(5-methylthiophen-3-yl)carbonylamino]-3-prop-2-enyl-thiourea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-allyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H13N3OS2/c1-3-4-11-10(15)13-12-9(14)8-5-7(2)16-6-8/h3,5-6H,1,4H2,2H3,(H,12,14)(H2,11,13,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UUHYEOYSPQZPME-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.05000439 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H13N3OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CS1)C(=O)NNC(=S)NCC=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CS1)C(=O)NNC(=S)NCC=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.05000439 16 0 0 0 0 0 0 0 1 -1