(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide

C14H20ClN3OS — CID 1477148

IUPAC(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C14H20ClN3OS/c1-14(2,3)11(12(19)16-4)18-13(20)17-10-7-5-9(15)6-8-10/h5-8,11H,1-4H3,(H,16,19)(H2,17,18,20)/t11-/m1/s1
InChIKeyXJLSEZMYJNDTAL-LLVKDONJSA-N
MW313.85 g/mol
LogP2.79
Rot. Bonds3

About (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide

(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide (PubChem CID 1477148) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide
PubChem CID1477148
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C14H20ClN3OS/c1-14(2,3)11(12(19)16-4)18-13(20)17-10-7-5-9(15)6-8-10/h5-8,11H,1-4H3,(H,16,19)(H2,17,18,20)/t11-/m1/s1
InChIKeyXJLSEZMYJNDTAL-LLVKDONJSA-N
XLogP2.79
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide 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

2-[(4-chlorophenyl)carbamothioylamino]propanoic acid
CID 87649515
1-(4-chlorophenyl)-3-pentan-3-ylthiourea
CID 8669297
(2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide
CID 102278044
N-(4-chlorophenyl)-2-hydroxy-3-methylbutanamide
CID 117059282
N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide
CID 40532455
1-(4-chlorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7303154
3-(4-chloroanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 10681593
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2,4-difluorobenzamide
CID 1480087
1-(4-chlorophenyl)-3-[(1R)-1-(2-chlorophenyl)ethyl]thiourea
CID 8676014
(2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide
CID 6929529
1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8635561

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide (CID 1477148) is (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide is CNC(=O)[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide?
The InChIKey is XJLSEZMYJNDTAL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-14(2,3)11(12(19)16-4)18-13(20)17-10-7-5-9(15)6-8-10/h5-8,11H,1-4H3,(H,16,19)(H2,17,18,20)/t11-/m1/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide?
(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide has a molecular weight of 313.85 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 1477148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).