4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate

C13H14ClN2O3S- — CID 2364414

IUPAC4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate
SMILESCC(C)CC(=O)NC(=S)Nc1cc(C(=O)[O-])ccc1Cl
InChIInChI=1S/C13H15ClN2O3S/c1-7(2)5-11(17)16-13(20)15-10-6-8(12(18)19)3-4-9(10)14/h3-4,6-7H,5H2,1-2H3,(H,18,19)(H2,15,16,17,20)/p-1
InChIKeyUGSGQROMTBIHDB-UHFFFAOYSA-M
MW313.79 g/mol
LogP1.56
Rot. Bonds4

About 4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate

4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate (PubChem CID 2364414) has the molecular formula C13H14ClN2O3S- and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate.

Molecular Properties

Compound Name4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate
PubChem CID2364414
Molecular FormulaC13H14ClN2O3S-
Molecular Weight313.79 g/mol
Exact Mass313.04
IUPAC Name4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate
SMILESCC(C)CC(=O)NC(=S)Nc1cc(C(=O)[O-])ccc1Cl
InChIInChI=1S/C13H15ClN2O3S/c1-7(2)5-11(17)16-13(20)15-10-6-8(12(18)19)3-4-9(10)14/h3-4,6-7H,5H2,1-2H3,(H,18,19)(H2,15,16,17,20)/p-1
InChIKeyUGSGQROMTBIHDB-UHFFFAOYSA-M
XLogP1.56
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate
CID 6957360
4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 7312837
N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide
CID 2946302
3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid
CID 91688278
4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate
CID 6953019
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4948454
3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide
CID 17094034
dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate
CID 4941797
1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea
CID 47102452
3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate
CID 6980492
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4923027
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate?
The IUPAC name of 4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate (CID 2364414) is 4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate.
What is the SMILES notation for 4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate?
The canonical SMILES for 4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate is CC(C)CC(=O)NC(=S)Nc1cc(C(=O)[O-])ccc1Cl.
What is the InChIKey of 4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate?
The InChIKey is UGSGQROMTBIHDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15ClN2O3S/c1-7(2)5-11(17)16-13(20)15-10-6-8(12(18)19)3-4-9(10)14/h3-4,6-7H,5H2,1-2H3,(H,18,19)(H2,15,16,17,20)/p-1.
What are the key properties of 4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate?
4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate has a molecular weight of 313.79 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate is sourced from PubChem (CID 2364414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).