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

C14H11FN3O2S- — CID 8655332

IUPAC4-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]benzoate
SMILESO=C([O-])c1ccc(NNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C14H12FN3O2S/c15-11-3-1-2-4-12(11)16-14(21)18-17-10-7-5-9(6-8-10)13(19)20/h1-8,17H,(H,19,20)(H2,16,18,21)/p-1
InChIKeyWHIFGHHLIKEXOJ-UHFFFAOYSA-M
MW304.33 g/mol
LogP1.50
Rot. Bonds4

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

4-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]benzoate (PubChem CID 8655332) has the molecular formula C14H11FN3O2S- and a molecular weight of 304.33 g/mol. Its IUPAC name is 4-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]benzoate.

Molecular Properties

Compound Name4-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]benzoate
PubChem CID8655332
Molecular FormulaC14H11FN3O2S-
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name4-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]benzoate
SMILESO=C([O-])c1ccc(NNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C14H12FN3O2S/c15-11-3-1-2-4-12(11)16-14(21)18-17-10-7-5-9(6-8-10)13(19)20/h1-8,17H,(H,19,20)(H2,16,18,21)/p-1
InChIKeyWHIFGHHLIKEXOJ-UHFFFAOYSA-M
XLogP1.50
TPSA76.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.50
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-[(4-chlorophenyl)carbamothioyl]hydrazinyl]benzoate
CID 8655301
4-[(2-fluorobenzoyl)carbamothioylamino]benzoate
CID 7316472
1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea
CID 8618338
1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-fluorophenyl)thiourea
CID 9468703
4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
CID 880254
1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea
CID 9085190
1-(2-fluorophenyl)-3-(quinoline-2-carbonylamino)thiourea
CID 9468669
2-[(4-fluorobenzoyl)carbamothioylamino]benzoate
CID 7381171
N-(2-fluorophenyl)-4-methylbenzenecarbothioamide
CID 10399619
3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 11842641
1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea
CID 9468862
1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
CID 977185

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]benzoate?
The IUPAC name of 4-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]benzoate (CID 8655332) is 4-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]benzoate.
What is the SMILES notation for 4-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]benzoate?
The canonical SMILES for 4-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]benzoate is O=C([O-])c1ccc(NNC(=S)Nc2ccccc2F)cc1.
What is the InChIKey of 4-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]benzoate?
The InChIKey is WHIFGHHLIKEXOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12FN3O2S/c15-11-3-1-2-4-12(11)16-14(21)18-17-10-7-5-9(6-8-10)13(19)20/h1-8,17H,(H,19,20)(H2,16,18,21)/p-1.
What are the key properties of 4-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]benzoate?
4-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]benzoate has a molecular weight of 304.33 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]benzoate is sourced from PubChem (CID 8655332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).