N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide

C15H14N2O3S — CID 114343651

IUPACN-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide
SMILESCN(C(=O)c1cccc(O)c1O)c1ccccc1C(N)=S
InChIInChI=1S/C15H14N2O3S/c1-17(11-7-3-2-5-9(11)14(16)21)15(20)10-6-4-8-12(18)13(10)19/h2-8,18-19H,1H3,(H2,16,21)
InChIKeyNQSPSIZZTHTIFC-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.01
Rot. Bonds3

About N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide

N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide (PubChem CID 114343651) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide
PubChem CID114343651
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC NameN-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide
SMILESCN(C(=O)c1cccc(O)c1O)c1ccccc1C(N)=S
InChIInChI=1S/C15H14N2O3S/c1-17(11-7-3-2-5-9(11)14(16)21)15(20)10-6-4-8-12(18)13(10)19/h2-8,18-19H,1H3,(H2,16,21)
InChIKeyNQSPSIZZTHTIFC-UHFFFAOYSA-N
XLogP2.01
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-carbamothioylphenyl)-2,6-dihydroxy-N-methylbenzamide
CID 107688738
N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide
CID 107096857
N-(2-carbamothioylphenyl)-3-chloro-2-fluoro-N-methylbenzamide
CID 81265838
2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide
CID 107961851
2,3-dihydroxy-N-methylbenzohydrazide
CID 142945868
2-amino-N-(2-hydroxyphenyl)-N-methylbenzamide
CID 140987433
N-(2-carbamothioylphenyl)-N,3-dimethylpentanamide
CID 114874838
3-bromo-N-(2-carbamothioylphenyl)-5-chloro-N-methylbenzamide
CID 107939056
2-chloro-N-(2-hydroxyphenyl)-N-methylbenzamide
CID 141220013
2-hydroxy-N-methyl-N-(2-methylphenyl)benzamide
CID 20668349
2,3-dihydroxy-N-methoxy-N-methylbenzamide
CID 114344880
2-[(2-aminobenzoyl)-methylamino]benzoic acid
CID 12819851

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide?
The IUPAC name of N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide (CID 114343651) is N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide.
What is the SMILES notation for N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide?
The canonical SMILES for N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide is CN(C(=O)c1cccc(O)c1O)c1ccccc1C(N)=S.
What is the InChIKey of N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide?
The InChIKey is NQSPSIZZTHTIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-17(11-7-3-2-5-9(11)14(16)21)15(20)10-6-4-8-12(18)13(10)19/h2-8,18-19H,1H3,(H2,16,21).
What are the key properties of N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide?
N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide has a molecular weight of 302.36 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 114343651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).