1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine

C13H25N3S — CID 119154206

IUPAC1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine
SMILESC/N=C(\NC1CCC1)NC1CCCC(SC)C1
InChIInChI=1S/C13H25N3S/c1-14-13(15-10-5-3-6-10)16-11-7-4-8-12(9-11)17-2/h10-12H,3-9H2,1-2H3,(H2,14,15,16)
InChIKeyRAAASDAVTBNIAE-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.38
Rot. Bonds3

About 1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine

1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine (PubChem CID 119154206) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine.

Molecular Properties

Compound Name1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine
PubChem CID119154206
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine
SMILESC/N=C(\NC1CCC1)NC1CCCC(SC)C1
InChIInChI=1S/C13H25N3S/c1-14-13(15-10-5-3-6-10)16-11-7-4-8-12(9-11)17-2/h10-12H,3-9H2,1-2H3,(H2,14,15,16)
InChIKeyRAAASDAVTBNIAE-UHFFFAOYSA-N
XLogP2.38
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111997299
1-cyclobutyl-3-cyclopropyl-2-methylguanidine
CID 130625734
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111997298
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109406142
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide
CID 119154201
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-3-cyclobutyl-2-methylguanidine
CID 119154322
1,3-dicyclohexyl-2-methylguanidine;hydrochloride
CID 14771735
1-cyclobutyl-3-(3,5-dimethylcyclohexyl)-2-methylguanidine
CID 119154163
1-cyclobutyl-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 119153768
N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-oxocyclobutane-1-carboxamide
CID 97251565
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528877
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158695

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine?
The IUPAC name of 1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine (CID 119154206) is 1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine.
What is the SMILES notation for 1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine?
The canonical SMILES for 1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine is C/N=C(\NC1CCC1)NC1CCCC(SC)C1.
What is the InChIKey of 1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine?
The InChIKey is RAAASDAVTBNIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-14-13(15-10-5-3-6-10)16-11-7-4-8-12(9-11)17-2/h10-12H,3-9H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine?
1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine has a molecular weight of 255.43 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-methyl-3-(3-methylsulfanylcyclohexyl)guanidine is sourced from PubChem (CID 119154206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).