N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide

C12H15ClN2OS — CID 916614

IUPACN-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C12H15ClN2OS/c1-3-5-11(16)15-12(17)14-10-7-4-6-9(13)8(10)2/h4,6-7H,3,5H2,1-2H3,(H2,14,15,16,17)
InChIKeyAPAGXJITFNJUEF-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.26
Rot. Bonds3

About N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide

N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide (PubChem CID 916614) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
PubChem CID916614
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC NameN-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C12H15ClN2OS/c1-3-5-11(16)15-12(17)14-10-7-4-6-9(13)8(10)2/h4,6-7H,3,5H2,1-2H3,(H2,14,15,16,17)
InChIKeyAPAGXJITFNJUEF-UHFFFAOYSA-N
XLogP3.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(naphthalen-1-ylcarbamothioyl)butanamide
CID 916625
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
CID 19188878
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 833416
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 3483865
ethyl 4-[[[4-(3-chloro-2-methylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502643
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918712
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid
CID 4507253
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide?
The IUPAC name of N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide (CID 916614) is N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide.
What is the SMILES notation for N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide?
The canonical SMILES for N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1cccc(Cl)c1C.
What is the InChIKey of N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide?
The InChIKey is APAGXJITFNJUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-3-5-11(16)15-12(17)14-10-7-4-6-9(13)8(10)2/h4,6-7H,3,5H2,1-2H3,(H2,14,15,16,17).
What are the key properties of N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide?
N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide has a molecular weight of 270.78 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide is sourced from PubChem (CID 916614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).