4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate

C14H11ClN3O2S- — CID 8655301

IUPAC4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate
SMILESO=C([O-])c1ccc(NNC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H12ClN3O2S/c15-10-3-7-11(8-4-10)16-14(21)18-17-12-5-1-9(2-6-12)13(19)20/h1-8,17H,(H,19,20)(H2,16,18,21)/p-1
InChIKeyYKLWTTVFZRBAIH-UHFFFAOYSA-M
MW320.78 g/mol
LogP2.02
Rot. Bonds4

About 4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate

4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate (PubChem CID 8655301) has the molecular formula C14H11ClN3O2S- and a molecular weight of 320.78 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate
PubChem CID8655301
Molecular FormulaC14H11ClN3O2S-
Molecular Weight320.78 g/mol
Exact Mass320.03
IUPAC Name4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate
SMILESO=C([O-])c1ccc(NNC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H12ClN3O2S/c15-10-3-7-11(8-4-10)16-14(21)18-17-12-5-1-9(2-6-12)13(19)20/h1-8,17H,(H,19,20)(H2,16,18,21)/p-1
InChIKeyYKLWTTVFZRBAIH-UHFFFAOYSA-M
XLogP2.02
TPSA76.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]benzoate
CID 8655332
1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea
CID 8619679
1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 125468827
1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea
CID 9469110
sodium 4-(ethanethioylamino)benzoate
CID 22955653
1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)thiourea
CID 9469212
1-(4-chlorophenyl)-3-[(4-methylphenyl)carbamothioylamino]urea
CID 832889
1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
CID 9469078
1-(3-chloroanilino)-3-phenylthiourea
CID 57269014
4-[(4-chlorophenyl)sulfamoyl]benzoate
CID 7062536
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
4-chloro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 4627354

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate?
The IUPAC name of 4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate (CID 8655301) is 4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate?
The canonical SMILES for 4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate is O=C([O-])c1ccc(NNC(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate?
The InChIKey is YKLWTTVFZRBAIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12ClN3O2S/c15-10-3-7-11(8-4-10)16-14(21)18-17-12-5-1-9(2-6-12)13(19)20/h1-8,17H,(H,19,20)(H2,16,18,21)/p-1.
What are the key properties of 4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate?
4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate has a molecular weight of 320.78 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate is sourced from PubChem (CID 8655301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).