4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide

C15H13F2N3OS — CID 18416438

IUPAC4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H13F2N3OS/c16-12-6-1-9(7-13(12)17)8-19-15(22)20-11-4-2-10(3-5-11)14(18)21/h1-7H,8H2,(H2,18,21)(H2,19,20,22)
InChIKeyVSQYZCKSOWZVMO-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.55
Rot. Bonds4

About 4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide

4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide (PubChem CID 18416438) has the molecular formula C15H13F2N3OS and a molecular weight of 321.35 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide
PubChem CID18416438
Molecular FormulaC15H13F2N3OS
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H13F2N3OS/c16-12-6-1-9(7-13(12)17)8-19-15(22)20-11-4-2-10(3-5-11)14(18)21/h1-7H,8H2,(H2,18,21)(H2,19,20,22)
InChIKeyVSQYZCKSOWZVMO-UHFFFAOYSA-N
XLogP2.55
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide
CID 18416426
4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416469
[4-[(3,4-difluorophenyl)methylamino]phenyl]urea
CID 43744882
4-[(3,5-difluorophenyl)carbamothioylamino]benzamide
CID 53488879
4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide
CID 18416406
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea
CID 3256503
4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416397
4-N-[(3-fluoro-4-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 34486663
4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide
CID 18416499
5-carbamothioyl-N-[(3,4-difluorophenyl)methyl]pyridine-2-carboxamide
CID 63749197
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide?
The IUPAC name of 4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide (CID 18416438) is 4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide?
The canonical SMILES for 4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide is NC(=O)c1ccc(NC(=S)NCc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide?
The InChIKey is VSQYZCKSOWZVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3OS/c16-12-6-1-9(7-13(12)17)8-19-15(22)20-11-4-2-10(3-5-11)14(18)21/h1-7H,8H2,(H2,18,21)(H2,19,20,22).
What are the key properties of 4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide?
4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide has a molecular weight of 321.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide is sourced from PubChem (CID 18416438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).