1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine

C19H36N6S — CID 111160054

IUPAC1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine
SMILESCCCCN(C)/C(=N/CCCc1nnc(SC)n1C1CCCC1)NCC
InChIInChI=1S/C19H36N6S/c1-5-7-15-24(3)18(20-6-2)21-14-10-13-17-22-23-19(26-4)25(17)16-11-8-9-12-16/h16H,5-15H2,1-4H3,(H,20,21)
InChIKeyOXTVQYDPSHKCMJ-UHFFFAOYSA-N
MW380.61 g/mol
LogP3.75
Rot. Bonds10

About 1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine

1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine (PubChem CID 111160054) has the molecular formula C19H36N6S and a molecular weight of 380.61 g/mol. Its IUPAC name is 1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine.

Molecular Properties

Compound Name1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine
PubChem CID111160054
Molecular FormulaC19H36N6S
Molecular Weight380.61 g/mol
Exact Mass380.27
IUPAC Name1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine
SMILESCCCCN(C)/C(=N/CCCc1nnc(SC)n1C1CCCC1)NCC
InChIInChI=1S/C19H36N6S/c1-5-7-15-24(3)18(20-6-2)21-14-10-13-17-22-23-19(26-4)25(17)16-11-8-9-12-16/h16H,5-15H2,1-4H3,(H,20,21)
InChIKeyOXTVQYDPSHKCMJ-UHFFFAOYSA-N
XLogP3.75
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.61
LogP ≤ 53.75
H-Bond Donors ≤ 51
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'}

Analyze 1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273138
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161902
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-propan-2-ylguanidine
CID 111126729
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018545
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine
CID 110934983
N'-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726907
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111869844
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949081
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]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111418415
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712995

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine?
The IUPAC name of 1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine (CID 111160054) is 1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine.
What is the SMILES notation for 1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine?
The canonical SMILES for 1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine is CCCCN(C)/C(=N/CCCc1nnc(SC)n1C1CCCC1)NCC.
What is the InChIKey of 1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine?
The InChIKey is OXTVQYDPSHKCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6S/c1-5-7-15-24(3)18(20-6-2)21-14-10-13-17-22-23-19(26-4)25(17)16-11-8-9-12-16/h16H,5-15H2,1-4H3,(H,20,21).
What are the key properties of 1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine?
1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine has a molecular weight of 380.61 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-1-methylguanidine is sourced from PubChem (CID 111160054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).