4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide

C16H13F4N3OS — CID 18416426

IUPAC4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NCc2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H13F4N3OS/c17-13-6-1-9(7-12(13)16(18,19)20)8-22-15(25)23-11-4-2-10(3-5-11)14(21)24/h1-7H,8H2,(H2,21,24)(H2,22,23,25)
InChIKeyDNRNQGNWMNOPIP-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.43
Rot. Bonds4

About 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide

4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide (PubChem CID 18416426) has the molecular formula C16H13F4N3OS and a molecular weight of 371.36 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide.

Molecular Properties

Compound Name4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide
PubChem CID18416426
Molecular FormulaC16H13F4N3OS
Molecular Weight371.36 g/mol
Exact Mass371.07
IUPAC Name4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NCc2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H13F4N3OS/c17-13-6-1-9(7-12(13)16(18,19)20)8-22-15(25)23-11-4-2-10(3-5-11)14(21)24/h1-7H,8H2,(H2,21,24)(H2,22,23,25)
InChIKeyDNRNQGNWMNOPIP-UHFFFAOYSA-N
XLogP3.43
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.43
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-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide
CID 18416438
4-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide
CID 18416406
4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamothioylamino]benzamide
CID 18463514
N-[4-[[4-(dimethylamino)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955562
4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416469
4-[(3,5-difluorophenyl)carbamothioylamino]benzamide
CID 53488879
1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 19058022
4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100589417
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 23642037
1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea
CID 3256503
3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-hydroxypropanamide
CID 106171272
4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100763801

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide?
The IUPAC name of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide (CID 18416426) is 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide.
What is the SMILES notation for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide?
The canonical SMILES for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide is NC(=O)c1ccc(NC(=S)NCc2ccc(F)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide?
The InChIKey is DNRNQGNWMNOPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3OS/c17-13-6-1-9(7-12(13)16(18,19)20)8-22-15(25)23-11-4-2-10(3-5-11)14(21)24/h1-7H,8H2,(H2,21,24)(H2,22,23,25).
What are the key properties of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide?
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide has a molecular weight of 371.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzamide is sourced from PubChem (CID 18416426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).