N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide

C15H12ClFN2OS — CID 81453831

IUPACN-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1cccc(F)c1Cl)c1cccc(C(N)=S)c1
InChIInChI=1S/C15H12ClFN2OS/c1-19(10-5-2-4-9(8-10)14(18)21)15(20)11-6-3-7-12(17)13(11)16/h2-8H,1H3,(H2,18,21)
InChIKeyBHVRPHULGZEWCP-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.39
Rot. Bonds3

About N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide

N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide (PubChem CID 81453831) has the molecular formula C15H12ClFN2OS and a molecular weight of 322.79 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide
PubChem CID81453831
Molecular FormulaC15H12ClFN2OS
Molecular Weight322.79 g/mol
Exact Mass322.03
IUPAC NameN-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1cccc(F)c1Cl)c1cccc(C(N)=S)c1
InChIInChI=1S/C15H12ClFN2OS/c1-19(10-5-2-4-9(8-10)14(18)21)15(20)11-6-3-7-12(17)13(11)16/h2-8H,1H3,(H2,18,21)
InChIKeyBHVRPHULGZEWCP-UHFFFAOYSA-N
XLogP3.39
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide
CID 107987798
N-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
2-chloro-N-(3-cyanophenyl)-3-fluoro-N-methylbenzamide
CID 79035918
N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide
CID 62969759
methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639
N-(3-carbamothioylphenyl)-5-chloro-N-methylthiophene-2-carboxamide
CID 62972039
N-(3-carbamothioylphenyl)-3,5-dihydroxy-N-methylbenzamide
CID 107703258
2-chloro-3-fluoro-N,N-dimethylbenzamide
CID 57234037
3-amino-2-chloro-N-(3-fluorophenyl)-N-methylbenzamide
CID 112575829
5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide
CID 62972030
N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide
CID 62970983
N-(3-carbamothioylphenyl)-N-methylpyridine-2-carboxamide
CID 62970625

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide?
The IUPAC name of N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide (CID 81453831) is N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide is CN(C(=O)c1cccc(F)c1Cl)c1cccc(C(N)=S)c1.
What is the InChIKey of N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide?
The InChIKey is BHVRPHULGZEWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2OS/c1-19(10-5-2-4-9(8-10)14(18)21)15(20)11-6-3-7-12(17)13(11)16/h2-8H,1H3,(H2,18,21).
What are the key properties of N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide?
N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide has a molecular weight of 322.79 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 81453831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).