3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide

C16H14ClFN4O2S — CID 9468642

IUPAC3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Cl)c1)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C16H14ClFN4O2S/c17-11-5-3-4-10(8-11)15(24)19-9-14(23)21-22-16(25)20-13-7-2-1-6-12(13)18/h1-8H,9H2,(H,19,24)(H,21,23)(H2,20,22,25)
InChIKeyKXAYZYZPKPAWNF-UHFFFAOYSA-N
MW380.83 g/mol
LogP2.23
Rot. Bonds4

About 3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide

3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 9468642) has the molecular formula C16H14ClFN4O2S and a molecular weight of 380.83 g/mol. Its IUPAC name is 3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID9468642
Molecular FormulaC16H14ClFN4O2S
Molecular Weight380.83 g/mol
Exact Mass380.05
IUPAC Name3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Cl)c1)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C16H14ClFN4O2S/c17-11-5-3-4-10(8-11)15(24)19-9-14(23)21-22-16(25)20-13-7-2-1-6-12(13)18/h1-8H,9H2,(H,19,24)(H,21,23)(H2,20,22,25)
InChIKeyKXAYZYZPKPAWNF-UHFFFAOYSA-N
XLogP2.23
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 11842641
3-chloro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 2113466
2,4-dichloro-N-[2-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 35780060
1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea
CID 8669047
1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea
CID 9468862
N-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-3-chlorobenzamide
CID 24634953
3-chloro-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 772080
N-[2-(2,4-dichloroanilino)-2-oxoethyl]-3-fluorobenzamide
CID 113001247
methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate
CID 17175619
1-[[2-(3-fluorophenoxy)acetyl]amino]-3-(2-fluorophenyl)thiourea
CID 9468538
N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-4-chlorobenzamide
CID 9414874
N-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-3-methylbenzamide
CID 26666234

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide (CID 9468642) is 3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide is O=C(CNC(=O)c1cccc(Cl)c1)NNC(=S)Nc1ccccc1F.
What is the InChIKey of 3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is KXAYZYZPKPAWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O2S/c17-11-5-3-4-10(8-11)15(24)19-9-14(23)21-22-16(25)20-13-7-2-1-6-12(13)18/h1-8H,9H2,(H,19,24)(H,21,23)(H2,20,22,25).
What are the key properties of 3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide?
3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 380.83 g/mol, XLogP of 2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 9468642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).