2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide

C15H21ClN2OS — CID 62986265

IUPAC2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide
SMILESCC(C)C(C(=O)N(C)C(C)c1ccccc1Cl)C(N)=S
InChIInChI=1S/C15H21ClN2OS/c1-9(2)13(14(17)20)15(19)18(4)10(3)11-7-5-6-8-12(11)16/h5-10,13H,1-4H3,(H2,17,20)
InChIKeyMXPSDSOLCXBAEW-UHFFFAOYSA-N
MW312.87 g/mol
LogP3.42
Rot. Bonds5

About 2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide

2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide (PubChem CID 62986265) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide
PubChem CID62986265
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide
SMILESCC(C)C(C(=O)N(C)C(C)c1ccccc1Cl)C(N)=S
InChIInChI=1S/C15H21ClN2OS/c1-9(2)13(14(17)20)15(19)18(4)10(3)11-7-5-6-8-12(11)16/h5-10,13H,1-4H3,(H2,17,20)
InChIKeyMXPSDSOLCXBAEW-UHFFFAOYSA-N
XLogP3.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide 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-[1-(2-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
CID 76979752
2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 62984154
N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-sulfanylpropanamide
CID 107029047
N-[1-(2-chlorophenyl)ethyl]-N-methyl-2-(methylamino)propanamide
CID 55097238
(2R)-2-amino-N-[1-(2-chlorophenyl)ethyl]-N,4-dimethylpentanamide
CID 104903057
2-amino-N-[1-(2-chlorophenyl)ethyl]-N-methylpentanamide
CID 54870533
1-[1-(2-chlorophenyl)ethyl]-1,3-dimethylurea
CID 47306890
(2R)-2-amino-N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-N-methylpropanamide
CID 124682219
N-[1-(2-chlorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62729337
3-amino-N-[1-(2-chlorophenyl)ethyl]-N-methylbenzamide
CID 60939433
3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide
CID 62980396
2-amino-N-[1-(2-chlorophenyl)ethyl]-3,3,3-trifluoro-N,2-dimethylpropanamide
CID 79805138

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide?
The IUPAC name of 2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide (CID 62986265) is 2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide is CC(C)C(C(=O)N(C)C(C)c1ccccc1Cl)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide?
The InChIKey is MXPSDSOLCXBAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-9(2)13(14(17)20)15(19)18(4)10(3)11-7-5-6-8-12(11)16/h5-10,13H,1-4H3,(H2,17,20).
What are the key properties of 2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide?
2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide has a molecular weight of 312.87 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 62986265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).