N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide

C16H15FN2OS — CID 81481451

IUPACN-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2cccc(C(N)=S)c2)c1F
InChIInChI=1S/C16H15FN2OS/c1-10-4-2-7-13(14(10)17)16(20)19-9-11-5-3-6-12(8-11)15(18)21/h2-8H,9H2,1H3,(H2,18,21)(H,19,20)
InChIKeyNPABVOZBOYEYNS-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.70
Rot. Bonds4

About N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide

N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide (PubChem CID 81481451) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide
PubChem CID81481451
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2cccc(C(N)=S)c2)c1F
InChIInChI=1S/C16H15FN2OS/c1-10-4-2-7-13(14(10)17)16(20)19-9-11-5-3-6-12(8-11)15(18)21/h2-8H,9H2,1H3,(H2,18,21)(H,19,20)
InChIKeyNPABVOZBOYEYNS-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.70
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-3-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 80718612
N-[(3-bromophenyl)methyl]-2-fluoro-3-methylbenzamide
CID 80717878
N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
CID 62311612
N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide
CID 64949696
N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide
CID 104785875
N-[(4-aminophenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481324
N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide
CID 62311605
N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 62311046
N-[(3-carbamothioylphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 62311231
N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide
CID 65153334
N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 66156353
N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide
CID 106684933

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide (CID 81481451) is N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide is Cc1cccc(C(=O)NCc2cccc(C(N)=S)c2)c1F.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide?
The InChIKey is NPABVOZBOYEYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c1-10-4-2-7-13(14(10)17)16(20)19-9-11-5-3-6-12(8-11)15(18)21/h2-8H,9H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide?
N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide has a molecular weight of 302.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 81481451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).