5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide

C15H21ClN2S — CID 63520647

IUPAC5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1CCCC(N(C)c2ccc(Cl)cc2C(N)=S)C1
InChIInChI=1S/C15H21ClN2S/c1-10-4-3-5-12(8-10)18(2)14-7-6-11(16)9-13(14)15(17)19/h6-7,9-10,12H,3-5,8H2,1-2H3,(H2,17,19)
InChIKeyKTQKSQIWQLSJKR-UHFFFAOYSA-N
MW296.87 g/mol
LogP3.99
Rot. Bonds3

About 5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide

5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide (PubChem CID 63520647) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide
PubChem CID63520647
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1CCCC(N(C)c2ccc(Cl)cc2C(N)=S)C1
InChIInChI=1S/C15H21ClN2S/c1-10-4-3-5-12(8-10)18(2)14-7-6-11(16)9-13(14)15(17)19/h6-7,9-10,12H,3-5,8H2,1-2H3,(H2,17,19)
InChIKeyKTQKSQIWQLSJKR-UHFFFAOYSA-N
XLogP3.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.87
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-chloro-2-[methyl-(3-methylcyclohexyl)amino]phenyl]methanol
CID 114845376
4-chloro-2-(chloromethyl)-N-methyl-N-(3-methylcyclohexyl)aniline
CID 114846499
2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide
CID 55079558
4-chloro-N-methyl-2-(methylaminomethyl)-N-(3-methylcyclohexyl)aniline
CID 114849226
5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide
CID 62493684
5-bromo-N'-hydroxy-2-[methyl-(3-methylcyclohexyl)amino]benzenecarboximidamide
CID 114892468
5-fluoro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarboximidamide
CID 63669170
[3-chloro-4-[methyl-(3-methylcyclohexyl)amino]phenyl]methanol
CID 81151401
5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid
CID 114895667
1-(2,5-dichlorophenyl)-2-[methyl-(3-methylcyclohexyl)amino]ethanone
CID 63567177
5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide
CID 64521354
4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
CID 63518376

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide (CID 63520647) is 5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide is CC1CCCC(N(C)c2ccc(Cl)cc2C(N)=S)C1.
What is the InChIKey of 5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide?
The InChIKey is KTQKSQIWQLSJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-10-4-3-5-12(8-10)18(2)14-7-6-11(16)9-13(14)15(17)19/h6-7,9-10,12H,3-5,8H2,1-2H3,(H2,17,19).
What are the key properties of 5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide?
5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide has a molecular weight of 296.87 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide is sourced from PubChem (CID 63520647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).