1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;2-(6-fluoro-3-pyridinyl)spiro[6,8,10,11-tetrahydro-5H-pyrido[4,3-a]carbazole-9,1'-cyclopropane]-7-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one;sulfane

C113H108ClFN18O9S3 — CID 161417019

About 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;2-(6-fluoro-3-pyridinyl)spiro[6,8,10,11-tetrahydro-5H-pyrido[4,3-a]carbazole-9,1'-cyclopropane]-7-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one;sulfane

1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;2-(6-fluoro-3-pyridinyl)spiro[6,8,10,11-tetrahydro-5H-pyrido[4,3-a]carbazole-9,1'-cyclopropane]-7-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one;sulfane (PubChem CID 161417019) has the molecular formula C113H108ClFN18O9S3 and a molecular weight of 2012.88 g/mol. Its IUPAC name is 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;2-(6-fluoro-3-pyridinyl)spiro[6,8,10,11-tetrahydro-5H-pyrido[4,3-a]carbazole-9,1'-cyclopropane]-7-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one;sulfane.

Molecular Properties

• Compound Name: 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;2-(6-fluoro-3-pyridinyl)spiro[6,8,10,11-tetrahydro-5H-pyrido[4,3-a]carbazole-9,1'-cyclopropane]-7-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one;sulfane
• PubChem CID: 161417019
• Molecular Formula: C113H108ClFN18O9S3
• Molecular Weight: 2012.88 g/mol
• Exact Mass: 2010.74
• IUPAC Name: 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;2-(6-fluoro-3-pyridinyl)spiro[6,8,10,11-tetrahydro-5H-pyrido[4,3-a]carbazole-9,1'-cyclopropane]-7-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one;sulfane
• SMILES: CCCc1ccc(N)c(CNC(=S)Nc2ccc3c(c2)OC(=O)C3)n1.Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NCC[C@@H](C)NC5=O)n2)cn1.O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCCCC2)cc1.O=C1CC2(CC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(F)nc2)cc1-3.O=C1NCC2(CCCCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21.S
• InChI: InChI=1S/C28H26ClN3O2.C23H22N4O3.C22H18FN3O.C22H20N4OS.C18H20N4O2S.H2S/c29-22-9-7-21(8-10-22)26-15-16-27(34-26)28(33)32(20-23-6-2-3-17-30-23)25-13-11-24(12-14-25)31-18-4-1-5-19-31;28-22-15-11-17(26-20(15)23(12-25-22)7-2-1-3-8-23)16-6-9-24-21(27-16)14-4-5-18-19(10-14)30-13-29-18;23-19-4-2-13(11-25-19)16-7-15-12(10-24-16)1-3-14-20-17(26-21(14)15)8-22(5-6-22)9-18(20)27;1-12-3-4-14(11-24-12)16-6-5-15-17(26-16)7-8-18-19(15)20-21(28-18)22(27)25-13(2)9-10-23-20;1-2-3-12-6-7-14(19)15(21-12)10-20-18(25)22-13-5-4-11-8-17(23)24-16(11)9-13;/h2-3,6-17H,1,4-5,18-20H2;4-6,9-11,26H,1-3,7-8,12-13H2,(H,25,28);2,4,7,10-11,26H,1,3,5-6,8-9H2;3-8,11,13,23H,9-10H2,1-2H3,(H,25,27);4-7,9H,2-3,8,10,19H2,1H3,(H2,20,22,25);1H2/t;;;13-;;/m...1../s1
• InChIKey: VWFHEWQNWUSXQY-JDMNLKFDSA-N
• XLogP: 22.36
• TPSA: 353.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2012.88
LogP ≤ 5	22.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_E(7)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;2-(6-fluoro-3-pyridinyl)spiro[6,8,10,11-tetrahydro-5H-pyrido[4,3-a]carbazole-9,1'-cyclopropane]-7-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one;sulfane?

The IUPAC name of 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;2-(6-fluoro-3-pyridinyl)spiro[6,8,10,11-tetrahydro-5H-pyrido[4,3-a]carbazole-9,1'-cyclopropane]-7-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one;sulfane (CID 161417019) is 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;2-(6-fluoro-3-pyridinyl)spiro[6,8,10,11-tetrahydro-5H-pyrido[4,3-a]carbazole-9,1'-cyclopropane]-7-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one;sulfane.

What is the SMILES notation for 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;2-(6-fluoro-3-pyridinyl)spiro[6,8,10,11-tetrahydro-5H-pyrido[4,3-a]carbazole-9,1'-cyclopropane]-7-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one;sulfane?

The canonical SMILES for 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;2-(6-fluoro-3-pyridinyl)spiro[6,8,10,11-tetrahydro-5H-pyrido[4,3-a]carbazole-9,1'-cyclopropane]-7-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one;sulfane is CCCc1ccc(N)c(CNC(=S)Nc2ccc3c(c2)OC(=O)C3)n1.Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NCC[C@@H](C)NC5=O)n2)cn1.O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCCCC2)cc1.O=C1CC2(CC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(F)nc2)cc1-3.O=C1NCC2(CCCCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21.S.

What is the InChIKey of 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;2-(6-fluoro-3-pyridinyl)spiro[6,8,10,11-tetrahydro-5H-pyrido[4,3-a]carbazole-9,1'-cyclopropane]-7-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one;sulfane?

The InChIKey is VWFHEWQNWUSXQY-JDMNLKFDSA-N. The full InChI is InChI=1S/C28H26ClN3O2.C23H22N4O3.C22H18FN3O.C22H20N4OS.C18H20N4O2S.H2S/c29-22-9-7-21(8-10-22)26-15-16-27(34-26)28(33)32(20-23-6-2-3-17-30-23)25-13-11-24(12-14-25)31-18-4-1-5-19-31;28-22-15-11-17(26-20(15)23(12-25-22)7-2-1-3-8-23)16-6-9-24-21(27-16)14-4-5-18-19(10-14)30-13-29-18;23-19-4-2-13(11-25-19)16-7-15-12(10-24-16)1-3-14-20-17(26-21(14)15)8-22(5-6-22)9-18(20)27;1-12-3-4-14(11-24-12)16-6-5-15-17(26-16)7-8-18-19(15)20-21(28-18)22(27)25-13(2)9-10-23-20;1-2-3-12-6-7-14(19)15(21-12)10-20-18(25)22-13-5-4-11-8-17(23)24-16(11)9-13;/h2-3,6-17H,1,4-5,18-20H2;4-6,9-11,26H,1-3,7-8,12-13H2,(H,25,28);2,4,7,10-11,26H,1,3,5-6,8-9H2;3-8,11,13,23H,9-10H2,1-2H3,(H,25,27);4-7,9H,2-3,8,10,19H2,1H3,(H2,20,22,25);1H2/t;;;13-;;/m...1../s1.

What are the key properties of 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;2-(6-fluoro-3-pyridinyl)spiro[6,8,10,11-tetrahydro-5H-pyrido[4,3-a]carbazole-9,1'-cyclopropane]-7-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one;sulfane?

1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;2-(6-fluoro-3-pyridinyl)spiro[6,8,10,11-tetrahydro-5H-pyrido[4,3-a]carbazole-9,1'-cyclopropane]-7-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one;sulfane has a molecular weight of 2012.88 g/mol, XLogP of 22.36, 15 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-amino-6-propyl-2-pyridinyl)methyl]-3-(2-oxo-3H-1-benzofuran-6-yl)thiourea;2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclohexane]-4-one;5-(4-chlorophenyl)-N-(4-piperidin-1-ylphenyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide;2-(6-fluoro-3-pyridinyl)spiro[6,8,10,11-tetrahydro-5H-pyrido[4,3-a]carbazole-9,1'-cyclopropane]-7-one;(6R)-6-methyl-16-(6-methyl-3-pyridinyl)-10-thia-3,7,15-triazatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),2(9),12,14(19),15,17-hexaen-8-one;sulfane is sourced from PubChem (CID 161417019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).