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

C15H12ClFN2OS — CID 81265838

IUPACN-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1cccc(Cl)c1F)c1ccccc1C(N)=S
InChIInChI=1S/C15H12ClFN2OS/c1-19(12-8-3-2-5-9(12)14(18)21)15(20)10-6-4-7-11(16)13(10)17/h2-8H,1H3,(H2,18,21)
InChIKeyMYLSNQJASPUAQP-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.39
Rot. Bonds3

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

N-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide (PubChem CID 81265838) has the molecular formula C15H12ClFN2OS and a molecular weight of 322.79 g/mol. Its IUPAC name is N-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide
PubChem CID81265838
Molecular FormulaC15H12ClFN2OS
Molecular Weight322.79 g/mol
Exact Mass322.03
IUPAC NameN-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1cccc(Cl)c1F)c1ccccc1C(N)=S
InChIInChI=1S/C15H12ClFN2OS/c1-19(12-8-3-2-5-9(12)14(18)21)15(20)10-6-4-7-11(16)13(10)17/h2-8H,1H3,(H2,18,21)
InChIKeyMYLSNQJASPUAQP-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

N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide
CID 107096857
N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide
CID 114343651
N-(2-carbamothioylphenyl)-2,6-dihydroxy-N-methylbenzamide
CID 107688738
3-chloro-2-fluoro-N,N-dimethylbenzamide
CID 80979607
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-2-fluoro-N-methylbenzamide
CID 81265606
2-chloro-N-(2-hydroxyphenyl)-N-methylbenzamide
CID 141220013
2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide
CID 107961851
3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide
CID 107939056
2-[(2-chloro-3-fluorobenzoyl)-methylamino]benzoic acid
CID 81454401
4-amino-N-(3-chloro-2-fluorophenyl)-N-methylbenzamide
CID 126649358
3-chloro-N,N-diethyl-2-fluorobenzamide
CID 80949009
2-chlorobenzenecarbothioamide
CID 139147259

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide?
The IUPAC name of N-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide (CID 81265838) is N-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide is CN(C(=O)c1cccc(Cl)c1F)c1ccccc1C(N)=S.
What is the InChIKey of N-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide?
The InChIKey is MYLSNQJASPUAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2OS/c1-19(12-8-3-2-5-9(12)14(18)21)15(20)10-6-4-7-11(16)13(10)17/h2-8H,1H3,(H2,18,21).
What are the key properties of N-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide?
N-(2-carbamothioylphenyl)-3-chloro-2-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-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 81265838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).