1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine

C17H30N4S — CID 109482285

IUPAC1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCc1cnc(C)s1)NC(C)CCC1CCCCC1
InChIInChI=1S/C17H30N4S/c1-13(9-10-15-7-5-4-6-8-15)21-17(18-3)20-12-16-11-19-14(2)22-16/h11,13,15H,4-10,12H2,1-3H3,(H2,18,20,21)
InChIKeyLXSVXOUWNYIOTA-UHFFFAOYSA-N
MW322.52 g/mol
LogP3.87
Rot. Bonds6

About 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine

1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 109482285) has the molecular formula C17H30N4S and a molecular weight of 322.52 g/mol. Its IUPAC name is 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID109482285
Molecular FormulaC17H30N4S
Molecular Weight322.52 g/mol
Exact Mass322.22
IUPAC Name1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCc1cnc(C)s1)NC(C)CCC1CCCCC1
InChIInChI=1S/C17H30N4S/c1-13(9-10-15-7-5-4-6-8-15)21-17(18-3)20-12-16-11-19-14(2)22-16/h11,13,15H,4-10,12H2,1-3H3,(H2,18,20,21)
InChIKeyLXSVXOUWNYIOTA-UHFFFAOYSA-N
XLogP3.87
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111868293
3-cyclopentyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 39855016
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109482815
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111392605
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111942934
1-(4-cyclohexylbutan-2-yl)-2,3-dimethylguanidine;hydroiodide
CID 109482303
2-methyl-1-(2-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111962006
1-(3,3-diphenylpropyl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111233819
1-(4-cyclohexylbutan-2-yl)-3-cyclopropyl-2-methylguanidine
CID 109482315
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416732
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111577220
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109482521

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine (CID 109482285) is 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine is C/N=C(\NCc1cnc(C)s1)NC(C)CCC1CCCCC1.
What is the InChIKey of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is LXSVXOUWNYIOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S/c1-13(9-10-15-7-5-4-6-8-15)21-17(18-3)20-12-16-11-19-14(2)22-16/h11,13,15H,4-10,12H2,1-3H3,(H2,18,20,21).
What are the key properties of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine?
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 322.52 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 109482285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).