2-[4-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine

C28H37ClN10S2 — CID 10627592

About 2-[4-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine

2-[4-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine (PubChem CID 10627592) has the molecular formula C28H37ClN10S2 and a molecular weight of 613.26 g/mol. Its IUPAC name is 2-[4-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[4-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
• PubChem CID: 10627592
• Molecular Formula: C28H37ClN10S2
• Molecular Weight: 613.26 g/mol
• Exact Mass: 612.23
• IUPAC Name: 2-[4-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
• SMILES: CN(CCCC/N=C(\NC#N)NCCSCc1csc(N=C(N)N)n1)CCC(c1ccc(Cl)cc1)c1ccccn1
• InChI: InChI=1S/C28H37ClN10S2/c1-39(16-11-24(25-6-2-3-12-33-25)21-7-9-22(29)10-8-21)15-5-4-13-34-27(36-20-30)35-14-17-40-18-23-19-41-28(37-23)38-26(31)32/h2-3,6-10,12,19,24H,4-5,11,13-18H2,1H3,(H2,34,35,36)(H4,31,32,37,38)
• InChIKey: GGEHJBCAZMOVBG-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 153.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.26
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?

The IUPAC name of 2-[4-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine (CID 10627592) is 2-[4-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine.

What is the SMILES notation for 2-[4-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?

The canonical SMILES for 2-[4-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine is CN(CCCC/N=C(\NC#N)NCCSCc1csc(N=C(N)N)n1)CCC(c1ccc(Cl)cc1)c1ccccn1.

What is the InChIKey of 2-[4-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?

The InChIKey is GGEHJBCAZMOVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN10S2/c1-39(16-11-24(25-6-2-3-12-33-25)21-7-9-22(29)10-8-21)15-5-4-13-34-27(36-20-30)35-14-17-40-18-23-19-41-28(37-23)38-26(31)32/h2-3,6-10,12,19,24H,4-5,11,13-18H2,1H3,(H2,34,35,36)(H4,31,32,37,38).

What are the key properties of 2-[4-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?

2-[4-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine has a molecular weight of 613.26 g/mol, XLogP of 4.28, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]butyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 10627592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).