N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide

C15H12Cl2N2OS — CID 62311218

IUPACN-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide
SMILESNC(=S)c1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H12Cl2N2OS/c16-12-6-5-11(7-13(12)17)15(20)19-8-9-1-3-10(4-2-9)14(18)21/h1-7H,8H2,(H2,18,21)(H,19,20)
InChIKeyJUOWQYOLZMAUNP-UHFFFAOYSA-N
MW339.25 g/mol
LogP3.56
Rot. Bonds4

About N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide

N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide (PubChem CID 62311218) has the molecular formula C15H12Cl2N2OS and a molecular weight of 339.25 g/mol. Its IUPAC name is N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide
PubChem CID62311218
Molecular FormulaC15H12Cl2N2OS
Molecular Weight339.25 g/mol
Exact Mass338.00
IUPAC NameN-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide
SMILESNC(=S)c1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H12Cl2N2OS/c16-12-6-5-11(7-13(12)17)15(20)19-8-9-1-3-10(4-2-9)14(18)21/h1-7H,8H2,(H2,18,21)(H,19,20)
InChIKeyJUOWQYOLZMAUNP-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

N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide
CID 62309633
3,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 789214
N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide
CID 66462420
N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826
3-chloro-N-[(4-fluorophenyl)methyl]-4-hydroxybenzamide
CID 4807069
3,4-dichloro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292199
3-amino-4-chloro-N-[(4-methylphenyl)methyl]benzamide
CID 16790226
N-[(4-carbamothioylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 63080309
N-[2-(benzylamino)-2-oxoethyl]-3,4-dichlorobenzamide
CID 9336870
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,4-dichlorobenzamide
CID 79530307
3,4-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 38295590
N-[[4-(aminomethyl)phenyl]methyl]-3-chloro-4-fluorobenzamide
CID 82880028

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide (CID 62311218) is N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide is NC(=S)c1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide?
The InChIKey is JUOWQYOLZMAUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2OS/c16-12-6-5-11(7-13(12)17)15(20)19-8-9-1-3-10(4-2-9)14(18)21/h1-7H,8H2,(H2,18,21)(H,19,20).
What are the key properties of N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide?
N-[(4-carbamothioylphenyl)methyl]-3,4-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-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 62311218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).