1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine

C19H30N6S — CID 111513582

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1cccs1)NC1CCC(C)CC1
InChIInChI=1S/C19H30N6S/c1-3-18-24-22-14-25(18)11-10-20-19(21-13-17-5-4-12-26-17)23-16-8-6-15(2)7-9-16/h4-5,12,14-16H,3,6-11,13H2,1-2H3,(H2,20,21,23)
InChIKeyNFIUQJRBEICYTN-UHFFFAOYSA-N
MW374.56 g/mol
LogP3.22
Rot. Bonds7

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111513582) has the molecular formula C19H30N6S and a molecular weight of 374.56 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111513582
Molecular FormulaC19H30N6S
Molecular Weight374.56 g/mol
Exact Mass374.23
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1cccs1)NC1CCC(C)CC1
InChIInChI=1S/C19H30N6S/c1-3-18-24-22-14-25(18)11-10-20-19(21-13-17-5-4-12-26-17)23-16-8-6-15(2)7-9-16/h4-5,12,14-16H,3,6-11,13H2,1-2H3,(H2,20,21,23)
InChIKeyNFIUQJRBEICYTN-UHFFFAOYSA-N
XLogP3.22
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111512469
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111515885
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111514168
1-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-2-(thiophen-2-ylmethyl)guanidine
CID 111511174
1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111495550
1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111515458
1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111515457
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111494842
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111493162
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111493245
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111512271
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111493250

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine (CID 111513582) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine is CCc1nncn1CCN/C(=N\Cc1cccs1)NC1CCC(C)CC1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is NFIUQJRBEICYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6S/c1-3-18-24-22-14-25(18)11-10-20-19(21-13-17-5-4-12-26-17)23-16-8-6-15(2)7-9-16/h4-5,12,14-16H,3,6-11,13H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 374.56 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111513582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).