4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide

C18H19FN2OS — CID 880254

IUPAC4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C18H19FN2OS/c1-18(2,3)13-10-8-12(9-11-13)16(22)21-17(23)20-15-7-5-4-6-14(15)19/h4-11H,1-3H3,(H2,20,21,22,23)
InChIKeyGXJHOKXKQIQSMP-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.25
Rot. Bonds2

About 4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide

4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide (PubChem CID 880254) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
PubChem CID880254
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C18H19FN2OS/c1-18(2,3)13-10-8-12(9-11-13)16(22)21-17(23)20-15-7-5-4-6-14(15)19/h4-11H,1-3H3,(H2,20,21,22,23)
InChIKeyGXJHOKXKQIQSMP-UHFFFAOYSA-N
XLogP4.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate
CID 17175619
4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 768730
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
4-tert-butyl-N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]benzamide
CID 56600775
4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760825
4-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 881642
4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3385860
4-tert-butyl-N-[[2-(ethylideneamino)-3-methylphenyl]carbamothioyl]benzamide
CID 88874643
4-tert-butyl-N-[2-[(4-fluorobenzoyl)amino]phenyl]benzamide
CID 10500600
1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea
CID 4662222
4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 880639
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide (CID 880254) is 4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2F)cc1.
What is the InChIKey of 4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide?
The InChIKey is GXJHOKXKQIQSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2OS/c1-18(2,3)13-10-8-12(9-11-13)16(22)21-17(23)20-15-7-5-4-6-14(15)19/h4-11H,1-3H3,(H2,20,21,22,23).
What are the key properties of 4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide?
4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide has a molecular weight of 330.43 g/mol, XLogP of 4.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 880254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).