N-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide

C15H14N2O3S — CID 114343622

IUPACN-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide
SMILESCc1ccc(C(N)=S)cc1NC(=O)c1cccc(O)c1O
InChIInChI=1S/C15H14N2O3S/c1-8-5-6-9(14(16)21)7-11(8)17-15(20)10-3-2-4-12(18)13(10)19/h2-7,18-19H,1H3,(H2,16,21)(H,17,20)
InChIKeyIKICSQKEDJJCDO-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.29
Rot. Bonds3

About N-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide

N-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide (PubChem CID 114343622) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide
PubChem CID114343622
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC NameN-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide
SMILESCc1ccc(C(N)=S)cc1NC(=O)c1cccc(O)c1O
InChIInChI=1S/C15H14N2O3S/c1-8-5-6-9(14(16)21)7-11(8)17-15(20)10-3-2-4-12(18)13(10)19/h2-7,18-19H,1H3,(H2,16,21)(H,17,20)
InChIKeyIKICSQKEDJJCDO-UHFFFAOYSA-N
XLogP2.29
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.29
H-Bond Donors ≤ 54
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-(5-carbamothioyl-2-methylphenyl)-2,3-dimethylbenzamide
CID 62105375
N-(5-carbamothioyl-2-methylphenyl)-2-methylbenzamide
CID 62103338
N-(5-carbamothioyl-2-methylphenyl)-2-fluoro-4-hydroxybenzamide
CID 107676026
N-(5-carbamothioyl-2-methylphenyl)-2-fluoro-6-hydroxybenzamide
CID 107014898
N-(2-bromo-4-carbamothioylphenyl)-2-hydroxy-3-methylbenzamide
CID 107789633
N-(5-bromo-2-methylphenyl)-2,3-dihydroxybenzamide
CID 114343683
N-(5-carbamothioyl-2-methylphenyl)-4-methylthiophene-3-carboxamide
CID 79802377
(5-carbamothioyl-2-methylphenyl)urea
CID 62104099
N-(5-carbamothioyl-2-methylphenyl)-2-fluoro-5-methylbenzamide
CID 62515366
N-(5-carbamothioyl-2-methylphenyl)-4,5-dimethylthiophene-2-carboxamide
CID 65238953
2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide
CID 107982299
N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide
CID 114343600

Frequently Asked Questions

What is the IUPAC name of N-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide?
The IUPAC name of N-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide (CID 114343622) is N-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide.
What is the SMILES notation for N-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide?
The canonical SMILES for N-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide is Cc1ccc(C(N)=S)cc1NC(=O)c1cccc(O)c1O.
What is the InChIKey of N-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide?
The InChIKey is IKICSQKEDJJCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-8-5-6-9(14(16)21)7-11(8)17-15(20)10-3-2-4-12(18)13(10)19/h2-7,18-19H,1H3,(H2,16,21)(H,17,20).
What are the key properties of N-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide?
N-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide has a molecular weight of 302.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide is sourced from PubChem (CID 114343622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).