1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine

C18H32N6S — CID 111869844

IUPAC1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CC1)NCCCc1nnc(SC)n1C1CCCC1
InChIInChI=1S/C18H32N6S/c1-3-19-17(21-13-14-10-11-14)20-12-6-9-16-22-23-18(25-2)24(16)15-7-4-5-8-15/h14-15H,3-13H2,1-2H3,(H2,19,20,21)
InChIKeyMEDAMTNRKQKCIX-UHFFFAOYSA-N
MW364.56 g/mol
LogP3.01
Rot. Bonds9

About 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine

1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine (PubChem CID 111869844) has the molecular formula C18H32N6S and a molecular weight of 364.56 g/mol. Its IUPAC name is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine
PubChem CID111869844
Molecular FormulaC18H32N6S
Molecular Weight364.56 g/mol
Exact Mass364.24
IUPAC Name1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC1CC1)NCCCc1nnc(SC)n1C1CCCC1
InChIInChI=1S/C18H32N6S/c1-3-19-17(21-13-14-10-11-14)20-12-6-9-16-22-23-18(25-2)24(16)15-7-4-5-8-15/h14-15H,3-13H2,1-2H3,(H2,19,20,21)
InChIKeyMEDAMTNRKQKCIX-UHFFFAOYSA-N
XLogP3.01
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161902
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712995
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine
CID 111938561
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715432
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111418415
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-propan-2-ylguanidine
CID 111126729
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582400
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine
CID 111718402
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532313
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135652
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018545
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111261366

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
The IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine (CID 111869844) is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine.
What is the SMILES notation for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
The canonical SMILES for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine is CCN/C(=N\CC1CC1)NCCCc1nnc(SC)n1C1CCCC1.
What is the InChIKey of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
The InChIKey is MEDAMTNRKQKCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6S/c1-3-19-17(21-13-14-10-11-14)20-12-6-9-16-22-23-18(25-2)24(16)15-7-4-5-8-15/h14-15H,3-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine?
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine has a molecular weight of 364.56 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine is sourced from PubChem (CID 111869844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).