4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide

C15H22N2S — CID 55005499

IUPAC4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1CCCCC1N(C)c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H22N2S/c1-11-5-3-4-6-14(11)17(2)13-9-7-12(8-10-13)15(16)18/h7-11,14H,3-6H2,1-2H3,(H2,16,18)
InChIKeyNLEZFUPEFUOAIL-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.34
Rot. Bonds3

About 4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide

4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide (PubChem CID 55005499) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide
PubChem CID55005499
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1CCCCC1N(C)c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H22N2S/c1-11-5-3-4-6-14(11)17(2)13-9-7-12(8-10-13)15(16)18/h7-11,14H,3-6H2,1-2H3,(H2,16,18)
InChIKeyNLEZFUPEFUOAIL-UHFFFAOYSA-N
XLogP3.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide (CID 55005499) is 4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide is CC1CCCCC1N(C)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide?
The InChIKey is NLEZFUPEFUOAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-11-5-3-4-6-14(11)17(2)13-9-7-12(8-10-13)15(16)18/h7-11,14H,3-6H2,1-2H3,(H2,16,18).
What are the key properties of 4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide?
4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide has a molecular weight of 262.42 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-methylcyclohexyl)amino]benzenecarbothioamide is sourced from PubChem (CID 55005499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).