N-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide

C15H12ClFN2OS — CID 107096806

IUPACN-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)Nc1cccc(F)c1C(N)=S
InChIInChI=1S/C15H12ClFN2OS/c1-8-9(4-2-5-10(8)16)15(20)19-12-7-3-6-11(17)13(12)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyMRJWEBMHMRKJJR-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.67
Rot. Bonds3

About N-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide

N-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide (PubChem CID 107096806) has the molecular formula C15H12ClFN2OS and a molecular weight of 322.79 g/mol. Its IUPAC name is N-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide
PubChem CID107096806
Molecular FormulaC15H12ClFN2OS
Molecular Weight322.79 g/mol
Exact Mass322.03
IUPAC NameN-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide
SMILESCc1c(Cl)cccc1C(=O)Nc1cccc(F)c1C(N)=S
InChIInChI=1S/C15H12ClFN2OS/c1-8-9(4-2-5-10(8)16)15(20)19-12-7-3-6-11(17)13(12)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20)
InChIKeyMRJWEBMHMRKJJR-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

2-[(3-chloro-2-methylbenzoyl)amino]-6-fluorobenzoic acid
CID 107095848
N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide
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N-(2-carbamothioyl-3-fluorophenyl)-5-fluoro-2-methylbenzamide
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N-(2-carbamothioyl-3-fluorophenyl)-3-chlorothiophene-2-carboxamide
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N-(2-carbamothioyl-3-fluorophenyl)-2,5-dihydroxybenzamide
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N-(2-carbamothioyl-3-fluorophenyl)-3-methylbenzamide
CID 43580937
3-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-chlorobenzamide
CID 107999033
2-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-fluorobenzamide
CID 43580960
N-(2-amino-5-fluorophenyl)-3-chloro-2-methylbenzamide
CID 110484078
N-(2-carbamothioyl-3-methylphenyl)-5-chloro-2-methylbenzamide
CID 107805746
N-(2-amino-5-chlorophenyl)-3-chloro-2-methylbenzamide
CID 107095714
N-(2-carbamothioyl-3-fluorophenyl)-5-ethylfuran-2-carboxamide
CID 79094126

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide?
The IUPAC name of N-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide (CID 107096806) is N-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide.
What is the SMILES notation for N-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide?
The canonical SMILES for N-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide is Cc1c(Cl)cccc1C(=O)Nc1cccc(F)c1C(N)=S.
What is the InChIKey of N-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide?
The InChIKey is MRJWEBMHMRKJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2OS/c1-8-9(4-2-5-10(8)16)15(20)19-12-7-3-6-11(17)13(12)14(18)21/h2-7H,1H3,(H2,18,21)(H,19,20).
What are the key properties of N-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide?
N-(2-carbamothioyl-3-fluorophenyl)-3-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-3-fluorophenyl)-3-chloro-2-methylbenzamide is sourced from PubChem (CID 107096806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).