N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide

C17H17FN2OS — CID 89373096

IUPACN-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide
SMILESCC(C)c1cc(F)ccc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C17H17FN2OS/c1-11(2)14-10-13(18)8-9-15(14)19-17(22)20-16(21)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,19,20,21,22)
InChIKeyBDAWOCBTRKSAHO-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.08
Rot. Bonds3

About N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide

N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide (PubChem CID 89373096) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide
PubChem CID89373096
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC NameN-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide
SMILESCC(C)c1cc(F)ccc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C17H17FN2OS/c1-11(2)14-10-13(18)8-9-15(14)19-17(22)20-16(21)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,19,20,21,22)
InChIKeyBDAWOCBTRKSAHO-UHFFFAOYSA-N
XLogP4.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.08
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

N-[(5-methoxy-2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 90404247
N-[(2-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 17099525
3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17099495
1-(4-fluoro-2-propan-2-ylphenyl)-3-methoxyurea
CID 134177615
N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 2920046
N-(2-propan-2-ylphenyl)benzamide
CID 723391
N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide
CID 174769046
2-[(4-fluorobenzoyl)carbamothioylamino]benzamide
CID 2245625
3-fluoro-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 881399
N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide
CID 21314078
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide (CID 89373096) is N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide is CC(C)c1cc(F)ccc1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide?
The InChIKey is BDAWOCBTRKSAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2OS/c1-11(2)14-10-13(18)8-9-15(14)19-17(22)20-16(21)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,19,20,21,22).
What are the key properties of N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide?
N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide has a molecular weight of 316.40 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 89373096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).