4-[(3,5-difluorophenyl)carbamothioylamino]benzamide

C14H11F2N3OS — CID 53488879

IUPAC4-[(3,5-difluorophenyl)carbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C14H11F2N3OS/c15-9-5-10(16)7-12(6-9)19-14(21)18-11-3-1-8(2-4-11)13(17)20/h1-7H,(H2,17,20)(H2,18,19,21)
InChIKeyPHTVDOXVVAHPBU-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.87
Rot. Bonds3

About 4-[(3,5-difluorophenyl)carbamothioylamino]benzamide

4-[(3,5-difluorophenyl)carbamothioylamino]benzamide (PubChem CID 53488879) has the molecular formula C14H11F2N3OS and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)carbamothioylamino]benzamide.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)carbamothioylamino]benzamide
PubChem CID53488879
Molecular FormulaC14H11F2N3OS
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name4-[(3,5-difluorophenyl)carbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C14H11F2N3OS/c15-9-5-10(16)7-12(6-9)19-14(21)18-11-3-1-8(2-4-11)13(17)20/h1-7H,(H2,17,20)(H2,18,19,21)
InChIKeyPHTVDOXVVAHPBU-UHFFFAOYSA-N
XLogP2.87
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(3,5-difluorophenyl)carbamothioylamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-carbamoylphenyl)-N'-(4-fluorophenyl)oxamide
CID 45001370
4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416469
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829
1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea
CID 53488936
4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416397
4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide
CID 18463514
4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide
CID 18416438
N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 53488888
4-[(3-amino-3-sulfanylidenepropanoyl)amino]benzamide
CID 28942422
1-N,4-N-bis(4-carbamoylphenyl)benzene-1,4-dicarboxamide
CID 1272826
1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 89171275
N-[(4-carbamoylphenyl)carbamothioyl]-3,4-dichlorobenzamide
CID 87563673

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)carbamothioylamino]benzamide?
The IUPAC name of 4-[(3,5-difluorophenyl)carbamothioylamino]benzamide (CID 53488879) is 4-[(3,5-difluorophenyl)carbamothioylamino]benzamide.
What is the SMILES notation for 4-[(3,5-difluorophenyl)carbamothioylamino]benzamide?
The canonical SMILES for 4-[(3,5-difluorophenyl)carbamothioylamino]benzamide is NC(=O)c1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 4-[(3,5-difluorophenyl)carbamothioylamino]benzamide?
The InChIKey is PHTVDOXVVAHPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3OS/c15-9-5-10(16)7-12(6-9)19-14(21)18-11-3-1-8(2-4-11)13(17)20/h1-7H,(H2,17,20)(H2,18,19,21).
What are the key properties of 4-[(3,5-difluorophenyl)carbamothioylamino]benzamide?
4-[(3,5-difluorophenyl)carbamothioylamino]benzamide has a molecular weight of 307.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)carbamothioylamino]benzamide is sourced from PubChem (CID 53488879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).