N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide

C15H12Cl2N2OS — CID 62969759

IUPACN-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)c(Cl)c1)c1cccc(C(N)=S)c1
InChIInChI=1S/C15H12Cl2N2OS/c1-19(11-4-2-3-9(7-11)14(18)21)15(20)10-5-6-12(16)13(17)8-10/h2-8H,1H3,(H2,18,21)
InChIKeyPWINNIJAHYLVHM-UHFFFAOYSA-N
MW339.25 g/mol
LogP3.90
Rot. Bonds3

About N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide

N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide (PubChem CID 62969759) has the molecular formula C15H12Cl2N2OS and a molecular weight of 339.25 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide
PubChem CID62969759
Molecular FormulaC15H12Cl2N2OS
Molecular Weight339.25 g/mol
Exact Mass338.00
IUPAC NameN-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)c(Cl)c1)c1cccc(C(N)=S)c1
InChIInChI=1S/C15H12Cl2N2OS/c1-19(11-4-2-3-9(7-11)14(18)21)15(20)10-5-6-12(16)13(17)8-10/h2-8H,1H3,(H2,18,21)
InChIKeyPWINNIJAHYLVHM-UHFFFAOYSA-N
XLogP3.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 53.90
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-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
N-(3-carbamothioylphenyl)-3,5-dihydroxy-N-methylbenzamide
CID 107703258
N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide
CID 62970983
N-(3-carbamothioylphenyl)-5-chloro-N-methylthiophene-2-carboxamide
CID 62972039
N-(3-carbamothioylphenyl)-2-chloro-3-fluoro-N-methylbenzamide
CID 81453831
N-(3-carbamothioylphenyl)-N,1-dimethylpyrazole-4-carboxamide
CID 62970121
N-(3-carbamothioylphenyl)-N-methylpyridine-2-carboxamide
CID 62970625
N-(3-carbamothioylphenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 55141561
2-bromo-N-(3-carbamothioylphenyl)-4-chloro-N-methylbenzamide
CID 107987798
methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639
N-(4-carbamothioylphenyl)-4-chloro-N-methylbenzamide
CID 62969966
5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide
CID 62972030

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide?
The IUPAC name of N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide (CID 62969759) is N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide is CN(C(=O)c1ccc(Cl)c(Cl)c1)c1cccc(C(N)=S)c1.
What is the InChIKey of N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide?
The InChIKey is PWINNIJAHYLVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2OS/c1-19(11-4-2-3-9(7-11)14(18)21)15(20)10-5-6-12(16)13(17)8-10/h2-8H,1H3,(H2,18,21).
What are the key properties of N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide?
N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide has a molecular weight of 339.25 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide is sourced from PubChem (CID 62969759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).