N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide

C15H12Cl2N2OS — CID 62311605

IUPACN-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide
SMILESNC(=S)c1cccc(CNC(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C15H12Cl2N2OS/c16-11-4-5-13(17)12(7-11)15(20)19-8-9-2-1-3-10(6-9)14(18)21/h1-7H,8H2,(H2,18,21)(H,19,20)
InChIKeyJWHNJBYDGXQJQV-UHFFFAOYSA-N
MW339.25 g/mol
LogP3.56
Rot. Bonds4

About N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide

N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide (PubChem CID 62311605) has the molecular formula C15H12Cl2N2OS and a molecular weight of 339.25 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide
PubChem CID62311605
Molecular FormulaC15H12Cl2N2OS
Molecular Weight339.25 g/mol
Exact Mass338.00
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide
SMILESNC(=S)c1cccc(CNC(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C15H12Cl2N2OS/c16-11-4-5-13(17)12(7-11)15(20)19-8-9-2-1-3-10(6-9)14(18)21/h1-7H,8H2,(H2,18,21)(H,19,20)
InChIKeyJWHNJBYDGXQJQV-UHFFFAOYSA-N
XLogP3.56
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 53.56
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-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide
CID 107987788
N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide
CID 106684933
N-[(3-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309839
N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481451
N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide
CID 64949696
N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
CID 62311612
5-chloro-N-[(3-chlorophenyl)methyl]-2-fluorobenzamide
CID 9079628
N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide
CID 62311611
N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide
CID 104785875
N-[(3-aminophenyl)methyl]-2,4-dichlorobenzamide
CID 62499455
1-[(3-carbamothioylphenyl)methyl]-3-ethylurea
CID 62311819
2-amino-4-chloro-N-[(3-chlorophenyl)methyl]benzamide
CID 61111340

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide (CID 62311605) is N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide is NC(=S)c1cccc(CNC(=O)c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide?
The InChIKey is JWHNJBYDGXQJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2OS/c16-11-4-5-13(17)12(7-11)15(20)19-8-9-2-1-3-10(6-9)14(18)21/h1-7H,8H2,(H2,18,21)(H,19,20).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide?
N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide has a molecular weight of 339.25 g/mol, XLogP of 3.56, 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]-2,5-dichlorobenzamide is sourced from PubChem (CID 62311605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).