N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide

C15H12ClFN2OS — CID 82870456

IUPACN-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C15H12ClFN2OS/c1-8-2-3-9(16)6-11(8)15(20)19-13-5-4-10(17)7-12(13)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyITFGAQPETSQGPA-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.67
Rot. Bonds3

About N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide

N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide (PubChem CID 82870456) has the molecular formula C15H12ClFN2OS and a molecular weight of 322.79 g/mol. Its IUPAC name is N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide
PubChem CID82870456
Molecular FormulaC15H12ClFN2OS
Molecular Weight322.79 g/mol
Exact Mass322.03
IUPAC NameN-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1C(N)=S
InChIInChI=1S/C15H12ClFN2OS/c1-8-2-3-9(16)6-11(8)15(20)19-13-5-4-10(17)7-12(13)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyITFGAQPETSQGPA-UHFFFAOYSA-N
XLogP3.67
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.67
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-(2-carbamothioyl-4-fluorophenyl)-2-fluoro-4-methylbenzamide
CID 82683459
5-chloro-2-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 63519745
N-(2-amino-5-fluorophenyl)-5-chloro-2-methylbenzamide
CID 82881025
N-(2-carbamothioyl-4-fluorophenyl)-2-chlorobenzamide
CID 82016442
N-(2-carbamothioyl-3-fluorophenyl)-5-fluoro-2-methylbenzamide
CID 63048603
N-(2-carbamothioyl-4-fluorophenyl)-5-fluoro-2-hydroxybenzamide
CID 82683463
N-(4-chlorophenyl)-5-fluoro-2-methylbenzamide
CID 34753639
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide
CID 82683771
N-(2-carbamothioyl-3-methylphenyl)-5-chloro-2-methylbenzamide
CID 107805746
N-(2-carbamothioyl-4-fluorophenyl)-3,4-dichlorobenzamide
CID 82683921
N-(2-carbamothioyl-4-fluorophenyl)-5-methylfuran-2-carboxamide
CID 82016661
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)benzamide
CID 82015339

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide?
The IUPAC name of N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide (CID 82870456) is N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide.
What is the SMILES notation for N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide?
The canonical SMILES for N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide is Cc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1C(N)=S.
What is the InChIKey of N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide?
The InChIKey is ITFGAQPETSQGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2OS/c1-8-2-3-9(16)6-11(8)15(20)19-13-5-4-10(17)7-12(13)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20).
What are the key properties of N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide?
N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide has a molecular weight of 322.79 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-4-fluorophenyl)-5-chloro-2-methylbenzamide is sourced from PubChem (CID 82870456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).