N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide

C15H12ClFN2OS — CID 63359465

IUPACN-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide
SMILESNC(=S)c1ccc(CNC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C15H12ClFN2OS/c16-12-5-3-9(4-6-12)15(20)19-8-11-2-1-10(14(18)21)7-13(11)17/h1-7H,8H2,(H2,18,21)(H,19,20)
InChIKeyBOKXBLFMKSRLBI-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.04
Rot. Bonds4

About N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide

N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide (PubChem CID 63359465) has the molecular formula C15H12ClFN2OS and a molecular weight of 322.79 g/mol. Its IUPAC name is N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide
PubChem CID63359465
Molecular FormulaC15H12ClFN2OS
Molecular Weight322.79 g/mol
Exact Mass322.03
IUPAC NameN-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide
SMILESNC(=S)c1ccc(CNC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C15H12ClFN2OS/c16-12-5-3-9(4-6-12)15(20)19-8-11-2-1-10(14(18)21)7-13(11)17/h1-7H,8H2,(H2,18,21)(H,19,20)
InChIKeyBOKXBLFMKSRLBI-UHFFFAOYSA-N
XLogP3.04
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.04
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

4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide
CID 62063820
N-[(4-carbamothioyl-2-fluorophenyl)methyl]cyclopentanecarboxamide
CID 63359331
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide
CID 63359290
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-1-methylimidazole-4-carboxamide
CID 107972232
N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826
4-(chloromethyl)-N-[(2,4-difluorophenyl)methyl]benzamide
CID 62228707
4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide
CID 65126216
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-(furan-2-yl)propanamide
CID 63359642
N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 166226019
4-amino-N-[(4-chlorophenyl)methyl]-3-fluorobenzamide
CID 55102826
N-[(2,4-difluorophenyl)methyl]-4-iodobenzamide
CID 60739464
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide
CID 79158420

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide?
The IUPAC name of N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide (CID 63359465) is N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide.
What is the SMILES notation for N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide?
The canonical SMILES for N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide is NC(=S)c1ccc(CNC(=O)c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide?
The InChIKey is BOKXBLFMKSRLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2OS/c16-12-5-3-9(4-6-12)15(20)19-8-11-2-1-10(14(18)21)7-13(11)17/h1-7H,8H2,(H2,18,21)(H,19,20).
What are the key properties of N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide?
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide has a molecular weight of 322.79 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide is sourced from PubChem (CID 63359465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).