N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide

C13H17ClN2OS — CID 64915596

IUPACN-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C13H17ClN2OS/c1-4-13(2,3)12(17)16-10-7-8(14)5-6-9(10)11(15)18/h5-7H,4H2,1-3H3,(H2,15,18)(H,16,17)
InChIKeyUGXDUUHWJICJEW-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.35
Rot. Bonds4

About N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide

N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide (PubChem CID 64915596) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide
PubChem CID64915596
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC NameN-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C13H17ClN2OS/c1-4-13(2,3)12(17)16-10-7-8(14)5-6-9(10)11(15)18/h5-7H,4H2,1-3H3,(H2,15,18)(H,16,17)
InChIKeyUGXDUUHWJICJEW-UHFFFAOYSA-N
XLogP3.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dichlorophenyl)-2,2-dimethylbutanamide
CID 4629651
1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea
CID 64917889
2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide
CID 113270498
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
N-(2-carbamothioyl-5-chlorophenyl)-4-ethylbenzamide
CID 64916815
N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 64919411
4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide
CID 114942543
2-(2,2-dimethylbutanoylamino)benzamide
CID 3914045
N-(2-carbamothioyl-5-chlorophenyl)cyclopropanecarboxamide
CID 64916810
2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide
CID 64917473
N-(2-carbamothioyl-5-chlorophenyl)-5-chlorofuran-2-carboxamide
CID 106684980

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide?
The IUPAC name of N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide (CID 64915596) is N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide.
What is the SMILES notation for N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide?
The canonical SMILES for N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide?
The InChIKey is UGXDUUHWJICJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-4-13(2,3)12(17)16-10-7-8(14)5-6-9(10)11(15)18/h5-7H,4H2,1-3H3,(H2,15,18)(H,16,17).
What are the key properties of N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide?
N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide has a molecular weight of 284.81 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide is sourced from PubChem (CID 64915596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).