3035211 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 16 16 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 15 15 15 14 15 14 7 9 19 8 14 23 6 8 9 7 10 11 16 17 18 12 20 13 21 13 22 24 25 26 27 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 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 7.2566 5.6103 4.6783 5.9674 4.6783 3.732 3.732 4.9889 5.2619 2.866 2.866 2 2 6.2781 7.5673 4.9684 4.3751 5.8819 4.8709 2.866 2.866 1.4631 6.3815 1.4631 8.1566 7.7599 6.978 1.7809 2.319 -2.1421 0.6241 -0.5326 -0.8373 -1.8373 0.4179 -1.3373 -0.3373 -2.3373 -0.8373 -1.8373 1.5747 2.7314 1.0376 0.5053 -1.3373 -2.7314 0.2827 -2.9573 -0.5273 0.1627 -2.1473 2.5388 3.3207 2.924 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 6 7 10 11 12 7 9 6 9 7 10 11 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 233 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073000060000000000000000000000000016000000030000000000000005801F000001C04100000000C08C11E04BEC0F2C99008A4033467440082802071022908D9A03864980820E2C0D191842008609000C8C8071080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl N-(1H-indol-3-ylmethyl)carbamodithioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1H-indol-3-ylmethyl)carbamodithioic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl <I>N</I>-(1<I>H</I>-indol-3-ylmethyl)carbamodithioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl N-(1H-indol-3-ylmethyl)carbamodithioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl N-(1H-indol-3-ylmethyl)carbamodithioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1H-indol-3-ylmethyl)carbamodithioic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QYKQWFZDEDFELK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 236.04419074 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H12N2S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 236.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSC(=S)NCC1=CNC2=CC=CC=C21 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSC(=S)NCC1=CNC2=CC=CC=C21 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 236.04419074 15 0 0 0 0 0 0 0 1 -1