1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine

C22H36N6S2 — CID 111582400

IUPAC1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)c1cccs1)NCCCc1nnc(SC)n1C1CCCC1
InChIInChI=1S/C22H36N6S2/c1-5-23-20(25-16-22(2,3)18-12-9-15-30-18)24-14-8-13-19-26-27-21(29-4)28(19)17-10-6-7-11-17/h9,12,15,17H,5-8,10-11,13-14,16H2,1-4H3,(H2,23,24,25)
InChIKeyZSRMJOPWIGYGKN-UHFFFAOYSA-N
MW448.71 g/mol
LogP4.64
Rot. Bonds10

About 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine

1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine (PubChem CID 111582400) has the molecular formula C22H36N6S2 and a molecular weight of 448.71 g/mol. Its IUPAC name is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
PubChem CID111582400
Molecular FormulaC22H36N6S2
Molecular Weight448.71 g/mol
Exact Mass448.24
IUPAC Name1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)c1cccs1)NCCCc1nnc(SC)n1C1CCCC1
InChIInChI=1S/C22H36N6S2/c1-5-23-20(25-16-22(2,3)18-12-9-15-30-18)24-14-8-13-19-26-27-21(29-4)28(19)17-10-6-7-11-17/h9,12,15,17H,5-8,10-11,13-14,16H2,1-4H3,(H2,23,24,25)
InChIKeyZSRMJOPWIGYGKN-UHFFFAOYSA-N
XLogP4.64
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.71
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111869844
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]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111348854
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine
CID 111938561
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 109418744
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
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-thiophen-2-ylpropanamide
CID 78813119
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-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111582786
N-cyclopentyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide
CID 111582266
1-(3-ethoxypropyl)-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581135

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 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) is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\CC(C)(C)c1cccs1)NCCCc1nnc(SC)n1C1CCCC1.
What is the InChIKey of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is ZSRMJOPWIGYGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6S2/c1-5-23-20(25-16-22(2,3)18-12-9-15-30-18)24-14-8-13-19-26-27-21(29-4)28(19)17-10-6-7-11-17/h9,12,15,17H,5-8,10-11,13-14,16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine?
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 448.71 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111582400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).