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

C26H33ClN10S2 — CID 10579203

IUPAC2-[2-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]ethyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
SMILESCN(CC/N=C(\NC#N)NCCSCc1csc(N=C(N)N)n1)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C26H33ClN10S2/c1-37(13-9-22(23-4-2-3-10-31-23)19-5-7-20(27)8-6-19)14-11-32-25(34-18-28)33-12-15-38-16-21-17-39-26(35-21)36-24(29)30/h2-8,10,17,22H,9,11-16H2,1H3,(H2,32,33,34)(H4,29,30,35,36)
InChIKeyXCGKXYGORMEXMX-UHFFFAOYSA-N
MW585.21 g/mol
LogP3.50
Rot. Bonds14

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

2-[2-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]ethyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine (PubChem CID 10579203) has the molecular formula C26H33ClN10S2 and a molecular weight of 585.21 g/mol. Its IUPAC name is 2-[2-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]ethyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]ethyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
PubChem CID10579203
Molecular FormulaC26H33ClN10S2
Molecular Weight585.21 g/mol
Exact Mass584.20
IUPAC Name2-[2-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]ethyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
SMILESCN(CC/N=C(\NC#N)NCCSCc1csc(N=C(N)N)n1)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C26H33ClN10S2/c1-37(13-9-22(23-4-2-3-10-31-23)19-5-7-20(27)8-6-19)14-11-32-25(34-18-28)33-12-15-38-16-21-17-39-26(35-21)36-24(29)30/h2-8,10,17,22H,9,11-16H2,1H3,(H2,32,33,34)(H4,29,30,35,36)
InChIKeyXCGKXYGORMEXMX-UHFFFAOYSA-N
XLogP3.50
TPSA153.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.21
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]ethyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
The IUPAC name of 2-[2-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]ethyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine (CID 10579203) is 2-[2-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]ethyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]ethyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 2-[2-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]ethyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine is CN(CC/N=C(\NC#N)NCCSCc1csc(N=C(N)N)n1)CCC(c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of 2-[2-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]ethyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
The InChIKey is XCGKXYGORMEXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN10S2/c1-37(13-9-22(23-4-2-3-10-31-23)19-5-7-20(27)8-6-19)14-11-32-25(34-18-28)33-12-15-38-16-21-17-39-26(35-21)36-24(29)30/h2-8,10,17,22H,9,11-16H2,1H3,(H2,32,33,34)(H4,29,30,35,36).
What are the key properties of 2-[2-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]ethyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine?
2-[2-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]ethyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine has a molecular weight of 585.21 g/mol, XLogP of 3.50, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-methylamino]ethyl]-1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 10579203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).