4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate

C13H8ClN2O3S2- — CID 6953019

IUPAC4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate
SMILESO=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)c2cccs2)c1
InChIInChI=1S/C13H9ClN2O3S2/c14-8-4-3-7(12(18)19)6-9(8)15-13(20)16-11(17)10-2-1-5-21-10/h1-6H,(H,18,19)(H2,15,16,17,20)/p-1
InChIKeyCCIRTJJHUMKINA-UHFFFAOYSA-M
MW339.81 g/mol
LogP1.89
Rot. Bonds3

About 4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate

4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate (PubChem CID 6953019) has the molecular formula C13H8ClN2O3S2- and a molecular weight of 339.81 g/mol. Its IUPAC name is 4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate.

Molecular Properties

Compound Name4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate
PubChem CID6953019
Molecular FormulaC13H8ClN2O3S2-
Molecular Weight339.81 g/mol
Exact Mass338.97
IUPAC Name4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate
SMILESO=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)c2cccs2)c1
InChIInChI=1S/C13H9ClN2O3S2/c14-8-4-3-7(12(18)19)6-9(8)15-13(20)16-11(17)10-2-1-5-21-10/h1-6H,(H,18,19)(H2,15,16,17,20)/p-1
InChIKeyCCIRTJJHUMKINA-UHFFFAOYSA-M
XLogP1.89
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 978365
N-[(2-chloro-4-iodophenyl)carbamothioyl]thiophene-2-carboxamide
CID 1347270
4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate
CID 6957360
N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 739014
4-methyl-3-(thiophene-2-carbonylamino)benzoate
CID 5122270
N-[(5-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 4937653
N-[(4-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 19187838
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27678340
N-[5-(acetamidocarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 43006993
4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate
CID 2364414
N-[2-chloro-5-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 78776503
N-[2-chloro-5-(pyridin-4-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27700085

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate?
The IUPAC name of 4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate (CID 6953019) is 4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate.
What is the SMILES notation for 4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate?
The canonical SMILES for 4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate is O=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)c2cccs2)c1.
What is the InChIKey of 4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate?
The InChIKey is CCIRTJJHUMKINA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9ClN2O3S2/c14-8-4-3-7(12(18)19)6-9(8)15-13(20)16-11(17)10-2-1-5-21-10/h1-6H,(H,18,19)(H2,15,16,17,20)/p-1.
What are the key properties of 4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate?
4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate has a molecular weight of 339.81 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate is sourced from PubChem (CID 6953019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).