N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide

C16H15FN2OS — CID 881377

IUPACN-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1C
InChIInChI=1S/C16H15FN2OS/c1-10-7-8-12(9-11(10)2)18-16(21)19-15(20)13-5-3-4-6-14(13)17/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyBIVROQSGCHTJOQ-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.57
Rot. Bonds2

About N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide

N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide (PubChem CID 881377) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
PubChem CID881377
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC NameN-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1C
InChIInChI=1S/C16H15FN2OS/c1-10-7-8-12(9-11(10)2)18-16(21)19-15(20)13-5-3-4-6-14(13)17/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyBIVROQSGCHTJOQ-UHFFFAOYSA-N
XLogP3.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.57
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

2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4950441
N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
CID 1048226
N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 882008
2-fluoro-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 833904
2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1298874
N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 4944581
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
CID 886248
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
CID 888685
1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea
CID 8625148
4-[(2-fluorobenzoyl)carbamothioylamino]benzoate
CID 7316472
1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
CID 977185
2-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 5163915

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide (CID 881377) is N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide is Cc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide?
The InChIKey is BIVROQSGCHTJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c1-10-7-8-12(9-11(10)2)18-16(21)19-15(20)13-5-3-4-6-14(13)17/h3-9H,1-2H3,(H2,18,19,20,21).
What are the key properties of N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide?
N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide has a molecular weight of 302.37 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 881377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).