1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine

C13H19N5OS — CID 110182152

IUPAC1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine
SMILESN#CN/C(=N\CCCO)NCCSCc1ccccn1
InChIInChI=1S/C13H19N5OS/c14-11-18-13(16-6-3-8-19)17-7-9-20-10-12-4-1-2-5-15-12/h1-2,4-5,19H,3,6-10H2,(H2,16,17,18)
InChIKeyIXNQUTPCXAUCCB-UHFFFAOYSA-N
MW293.40 g/mol
LogP0.71
Rot. Bonds8

About 1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine

1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 110182152) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine
PubChem CID110182152
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine
SMILESN#CN/C(=N\CCCO)NCCSCc1ccccn1
InChIInChI=1S/C13H19N5OS/c14-11-18-13(16-6-3-8-19)17-7-9-20-10-12-4-1-2-5-15-12/h1-2,4-5,19H,3,6-10H2,(H2,16,17,18)
InChIKeyIXNQUTPCXAUCCB-UHFFFAOYSA-N
XLogP0.71
TPSA93.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine
CID 54395031
1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54562880
1-cyano-2-(2-hydroxyethyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 54094238
1-cyano-3-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine
CID 54298466
2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 54304952
1,2,3-tris(2-pyridin-2-ylethyl)guanidine
CID 102500512
2-nitro-1-N,1-N'-bis[2-(pyridin-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 21435077
1-cyano-2-[2-(2-hydroxyethylamino)ethyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 110182484
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
1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine
CID 10399781
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
2-[2-[2-[2-(pyridin-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]pyridine
CID 71346411

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine (CID 110182152) is 1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine is N#CN/C(=N\CCCO)NCCSCc1ccccn1.
What is the InChIKey of 1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is IXNQUTPCXAUCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c14-11-18-13(16-6-3-8-19)17-7-9-20-10-12-4-1-2-5-15-12/h1-2,4-5,19H,3,6-10H2,(H2,16,17,18).
What are the key properties of 1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine?
1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 293.40 g/mol, XLogP of 0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(3-hydroxypropyl)-3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 110182152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).