N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide

C16H15ClN2OS — CID 107096857

IUPACN-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide
SMILESCc1c(Cl)cccc1C(=O)N(C)c1ccccc1C(N)=S
InChIInChI=1S/C16H15ClN2OS/c1-10-11(7-5-8-13(10)17)16(20)19(2)14-9-4-3-6-12(14)15(18)21/h3-9H,1-2H3,(H2,18,21)
InChIKeyQGPMNVMGRVKSSI-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.56
Rot. Bonds3

About N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide

N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide (PubChem CID 107096857) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide.

Molecular Properties

Compound NameN-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide
PubChem CID107096857
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC NameN-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide
SMILESCc1c(Cl)cccc1C(=O)N(C)c1ccccc1C(N)=S
InChIInChI=1S/C16H15ClN2OS/c1-10-11(7-5-8-13(10)17)16(20)19(2)14-9-4-3-6-12(14)15(18)21/h3-9H,1-2H3,(H2,18,21)
InChIKeyQGPMNVMGRVKSSI-UHFFFAOYSA-N
XLogP3.56
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.56
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-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide
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N-(2-carbamothioylphenyl)-2,6-dihydroxy-N-methylbenzamide
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2-chloro-N-(2-hydroxyphenyl)-N-methylbenzamide
CID 141220013
2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide
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3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide
CID 107939056
N-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide
CID 107096826
2-chlorobenzenecarbothioamide
CID 139147259
2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 61417210
N-(2-carbamothioylphenyl)-N,3-dimethylpentanamide
CID 114874838
2-(3-chloro-2-methylanilino)benzenecarbothioamide
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3-chloro-N-(3-cyanophenyl)-N,2-dimethylbenzamide
CID 107096775

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide?
The IUPAC name of N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide (CID 107096857) is N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide.
What is the SMILES notation for N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide?
The canonical SMILES for N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide is Cc1c(Cl)cccc1C(=O)N(C)c1ccccc1C(N)=S.
What is the InChIKey of N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide?
The InChIKey is QGPMNVMGRVKSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-10-11(7-5-8-13(10)17)16(20)19(2)14-9-4-3-6-12(14)15(18)21/h3-9H,1-2H3,(H2,18,21).
What are the key properties of N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide?
N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide has a molecular weight of 318.83 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide is sourced from PubChem (CID 107096857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).