N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide

C13H17ClN2OS — CID 114003499

IUPACN-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide
SMILESCC(C)CCC(=O)Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H17ClN2OS/c1-8(2)3-6-12(17)16-11-5-4-9(13(15)18)7-10(11)14/h4-5,7-8H,3,6H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyJQVUSIODBBHOTL-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.35
Rot. Bonds5

About N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide

N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide (PubChem CID 114003499) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide
PubChem CID114003499
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC NameN-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide
SMILESCC(C)CCC(=O)Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H17ClN2OS/c1-8(2)3-6-12(17)16-11-5-4-9(13(15)18)7-10(11)14/h4-5,7-8H,3,6H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyJQVUSIODBBHOTL-UHFFFAOYSA-N
XLogP3.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.35
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-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methylpentanamide
CID 107809853
N-(4-amino-2-chlorophenyl)-4-methylpentanamide
CID 28776887
N-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide
CID 107808479
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide
CID 107808759
N-(4-carbamothioyl-2-chlorophenyl)-4-ethylbenzamide
CID 107808338
N-(4-carbamothioyl-2-chlorophenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107808560
N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide
CID 107749068
1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea
CID 107808646
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948
N-(4-carbamothioyl-2-chlorophenyl)-4-methoxybenzamide
CID 107808544
5-amino-N-(2,4-dichlorophenyl)-4-methylpentanamide
CID 82683232

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide?
The IUPAC name of N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide (CID 114003499) is N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide.
What is the SMILES notation for N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide?
The canonical SMILES for N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide is CC(C)CCC(=O)Nc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide?
The InChIKey is JQVUSIODBBHOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-8(2)3-6-12(17)16-11-5-4-9(13(15)18)7-10(11)14/h4-5,7-8H,3,6H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide?
N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide has a molecular weight of 284.81 g/mol, XLogP of 3.35, 5 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-methylpentanamide is sourced from PubChem (CID 114003499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).