3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide

C12H16ClN3OS — CID 106096811

IUPAC3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C12H16ClN3OS/c1-12(2,6-9(14)17)16-8-5-3-4-7(13)10(8)11(15)18/h3-5,16H,6H2,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyNXAFJEYOLCVAKD-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.04
Rot. Bonds5

About 3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide

3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide (PubChem CID 106096811) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is 3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide.

Molecular Properties

Compound Name3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide
PubChem CID106096811
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C12H16ClN3OS/c1-12(2,6-9(14)17)16-8-5-3-4-7(13)10(8)11(15)18/h3-5,16H,6H2,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyNXAFJEYOLCVAKD-UHFFFAOYSA-N
XLogP2.04
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-cyanoanilino)-3-methylbutanamide
CID 106096722
2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide
CID 62502616
3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide
CID 106096783
2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate
CID 83204135
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
3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide
CID 106095627
2-chloro-6-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 62497704
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide
CID 114142934
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708

Frequently Asked Questions

What is the IUPAC name of 3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide?
The IUPAC name of 3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide (CID 106096811) is 3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide.
What is the SMILES notation for 3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide?
The canonical SMILES for 3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide is CC(C)(CC(N)=O)Nc1cccc(Cl)c1C(N)=S.
What is the InChIKey of 3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide?
The InChIKey is NXAFJEYOLCVAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c1-12(2,6-9(14)17)16-8-5-3-4-7(13)10(8)11(15)18/h3-5,16H,6H2,1-2H3,(H2,14,17)(H2,15,18).
What are the key properties of 3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide?
3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide has a molecular weight of 285.80 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide is sourced from PubChem (CID 106096811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).