2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C13H28IN3S — CID 111344192

IUPAC2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCC1CCCCC1C.I
InChIInChI=1S/C13H27N3S.HI/c1-11-6-4-5-7-12(11)10-16-13(14-2)15-8-9-17-3;/h11-12H,4-10H2,1-3H3,(H2,14,15,16);1H
InChIKeyFHPQQMIAMKASKT-UHFFFAOYSA-N
MW385.36 g/mol
LogP2.96
Rot. Bonds5

About 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide

2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111344192) has the molecular formula C13H28IN3S and a molecular weight of 385.36 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111344192
Molecular FormulaC13H28IN3S
Molecular Weight385.36 g/mol
Exact Mass385.10
IUPAC Name2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCC1CCCCC1C.I
InChIInChI=1S/C13H27N3S.HI/c1-11-6-4-5-7-12(11)10-16-13(14-2)15-8-9-17-3;/h11-12H,4-10H2,1-3H3,(H2,14,15,16);1H
InChIKeyFHPQQMIAMKASKT-UHFFFAOYSA-N
XLogP2.96
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111867847
1-(2-methoxyethyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine
CID 110939534
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-prop-2-enylguanidine
CID 110980059
1-cyclohexyl-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110958480
1-(2-cyclopropylethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111604908
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904236
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111262972
N-tert-butyl-2-[[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]acetamide
CID 111383343
1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626099
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904237
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111346015
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613481

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111344192) is 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCSC)NCC1CCCCC1C.I.
What is the InChIKey of 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is FHPQQMIAMKASKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S.HI/c1-11-6-4-5-7-12(11)10-16-13(14-2)15-8-9-17-3;/h11-12H,4-10H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 385.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylcyclohexyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111344192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).