2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide

C14H20ClN3OS — CID 102666131

IUPAC2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)Cc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H20ClN3OS/c1-4-18(9-13(19)17(2)3)8-11-6-5-10(14(16)20)7-12(11)15/h5-7H,4,8-9H2,1-3H3,(H2,16,20)
InChIKeyYOVGJLDQOCLWRC-UHFFFAOYSA-N
MW313.85 g/mol
LogP1.88
Rot. Bonds6

About 2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide

2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide (PubChem CID 102666131) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is 2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide
PubChem CID102666131
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)Cc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H20ClN3OS/c1-4-18(9-13(19)17(2)3)8-11-6-5-10(14(16)20)7-12(11)15/h5-7H,4,8-9H2,1-3H3,(H2,16,20)
InChIKeyYOVGJLDQOCLWRC-UHFFFAOYSA-N
XLogP1.88
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide 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

3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 102666302
3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 102666186
4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666086
3-chloro-4-[[ethyl(2-hydroxyethyl)amino]methyl]benzamide
CID 102669675
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666271
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
CID 102666208
2-[(4-amino-2-bromophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 60792944
2-[ethyl-[[2-fluoro-5-(hydrazinecarbonyl)phenyl]methyl]amino]-N,N-dimethylacetamide
CID 107458547
3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 102666185
2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 106788800
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide
CID 102666205

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide (CID 102666131) is 2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide is CCN(CC(=O)N(C)C)Cc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide?
The InChIKey is YOVGJLDQOCLWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-4-18(9-13(19)17(2)3)8-11-6-5-10(14(16)20)7-12(11)15/h5-7H,4,8-9H2,1-3H3,(H2,16,20).
What are the key properties of 2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide?
2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide has a molecular weight of 313.85 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 102666131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).