2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide

C11H14ClN3OS — CID 62502616

IUPAC2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C11H14ClN3OS/c1-15(2)9(16)6-14-8-5-3-4-7(12)10(8)11(13)17/h3-5,14H,6H2,1-2H3,(H2,13,17)
InChIKeyIYBUUCOZYODJPM-UHFFFAOYSA-N
MW271.77 g/mol
LogP1.47
Rot. Bonds4

About 2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide

2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide (PubChem CID 62502616) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide
PubChem CID62502616
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C11H14ClN3OS/c1-15(2)9(16)6-14-8-5-3-4-7(12)10(8)11(13)17/h3-5,14H,6H2,1-2H3,(H2,13,17)
InChIKeyIYBUUCOZYODJPM-UHFFFAOYSA-N
XLogP1.47
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate
CID 83204135
2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide
CID 113277323
2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide
CID 62493002
3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide
CID 106096811
2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
CID 62500756
2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 62500937
2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62501763
2-chloro-6-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 62497704
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708
2-(2-aminoanilino)-N,N-dimethylacetamide
CID 43310935
2-chloro-6-(5-methylhexylamino)benzenecarbothioamide
CID 113287503
2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide
CID 62495977

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide?
The IUPAC name of 2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide (CID 62502616) is 2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide?
The canonical SMILES for 2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide is CN(C)C(=O)CNc1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide?
The InChIKey is IYBUUCOZYODJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c1-15(2)9(16)6-14-8-5-3-4-7(12)10(8)11(13)17/h3-5,14H,6H2,1-2H3,(H2,13,17).
What are the key properties of 2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide?
2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide has a molecular weight of 271.77 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide is sourced from PubChem (CID 62502616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).