4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate

C16H12ClN2O3S- — CID 6957360

IUPAC4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate
SMILESO=C(Cc1ccccc1)NC(=S)Nc1cc(C(=O)[O-])ccc1Cl
InChIInChI=1S/C16H13ClN2O3S/c17-12-7-6-11(15(21)22)9-13(12)18-16(23)19-14(20)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,21,22)(H2,18,19,20,23)/p-1
InChIKeyCEEJCPBWVNSQAX-UHFFFAOYSA-M
MW347.80 g/mol
LogP1.76
Rot. Bonds4

About 4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate

4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate (PubChem CID 6957360) has the molecular formula C16H12ClN2O3S- and a molecular weight of 347.80 g/mol. Its IUPAC name is 4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Name4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate
PubChem CID6957360
Molecular FormulaC16H12ClN2O3S-
Molecular Weight347.80 g/mol
Exact Mass347.03
IUPAC Name4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate
SMILESO=C(Cc1ccccc1)NC(=S)Nc1cc(C(=O)[O-])ccc1Cl
InChIInChI=1S/C16H13ClN2O3S/c17-12-7-6-11(15(21)22)9-13(12)18-16(23)19-14(20)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,21,22)(H2,18,19,20,23)/p-1
InChIKeyCEEJCPBWVNSQAX-UHFFFAOYSA-M
XLogP1.76
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 51.76
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-(3-methylbutanoylcarbamothioylamino)benzoate
CID 2364414
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-2-phenylacetamide
CID 3875315
4-chloro-3-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 7312837
4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate
CID 6953019
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
N-[(3-chlorophenyl)carbamothioyl]-2-phenylacetamide
CID 916501
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 54860206
N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide
CID 4505087
2-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 817114
4-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 916512
2-[[4-chloro-3-[(2-phenylacetyl)amino]benzoyl]amino]benzoic acid
CID 17361903
4-chloro-N-(2-methylphenyl)-3-[(2-phenylacetyl)amino]benzamide
CID 7312019

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate?
The IUPAC name of 4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate (CID 6957360) is 4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate.
What is the SMILES notation for 4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate?
The canonical SMILES for 4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate is O=C(Cc1ccccc1)NC(=S)Nc1cc(C(=O)[O-])ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate?
The InChIKey is CEEJCPBWVNSQAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13ClN2O3S/c17-12-7-6-11(15(21)22)9-13(12)18-16(23)19-14(20)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,21,22)(H2,18,19,20,23)/p-1.
What are the key properties of 4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate?
4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate has a molecular weight of 347.80 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-phenylacetyl)carbamothioylamino]benzoate is sourced from PubChem (CID 6957360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).