N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide

C15H19ClN2OS — CID 107808533

IUPACN-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)Nc2ccc(C(N)=S)cc2Cl)CC1
InChIInChI=1S/C15H19ClN2OS/c1-9-2-4-10(5-3-9)15(19)18-13-7-6-11(14(17)20)8-12(13)16/h6-10H,2-5H2,1H3,(H2,17,20)(H,18,19)
InChIKeyHYADLTMIXKYMLK-UHFFFAOYSA-N
MW310.85 g/mol
LogP3.74
Rot. Bonds3

About N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide

N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide (PubChem CID 107808533) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide
PubChem CID107808533
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC NameN-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)Nc2ccc(C(N)=S)cc2Cl)CC1
InChIInChI=1S/C15H19ClN2OS/c1-9-2-4-10(5-3-9)15(19)18-13-7-6-11(14(17)20)8-12(13)16/h6-10H,2-5H2,1H3,(H2,17,20)(H,18,19)
InChIKeyHYADLTMIXKYMLK-UHFFFAOYSA-N
XLogP3.74
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamothioyl-2-chlorophenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107808560
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopentanecarboxamide
CID 107809931
N-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide
CID 114003509
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cycloheptanecarboxamide
CID 107809919
N-(5-carbamothioyl-2-chlorophenyl)-2-methylcyclopentane-1-carboxamide
CID 107178798
4-amino-N-(2,4-dichlorophenyl)cyclohexane-1-carboxamide
CID 54928746
1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea
CID 107808646
N-(2-carbamothioyl-5-chlorophenyl)cyclopropanecarboxamide
CID 64916810
N-(4-carbamothioyl-2-chlorophenyl)-4-ethylbenzamide
CID 107808338
3-chloro-4-[(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 55181997
N-(4-carbamothioyl-2-chlorophenyl)-4-methoxybenzamide
CID 107808544

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide (CID 107808533) is N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide is CC1CCC(C(=O)Nc2ccc(C(N)=S)cc2Cl)CC1.
What is the InChIKey of N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide?
The InChIKey is HYADLTMIXKYMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c1-9-2-4-10(5-3-9)15(19)18-13-7-6-11(14(17)20)8-12(13)16/h6-10H,2-5H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide?
N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide has a molecular weight of 310.85 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 107808533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).