N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide

C14H12N2O3S — CID 107728355

IUPACN-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide
SMILESNC(=S)c1cccc(NC(=O)c2ccc(O)c(O)c2)c1
InChIInChI=1S/C14H12N2O3S/c15-13(20)8-2-1-3-10(6-8)16-14(19)9-4-5-11(17)12(18)7-9/h1-7,17-18H,(H2,15,20)(H,16,19)
InChIKeyMZGWGUCZBTYRSS-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.98
Rot. Bonds3

About N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide

N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide (PubChem CID 107728355) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide
PubChem CID107728355
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC NameN-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide
SMILESNC(=S)c1cccc(NC(=O)c2ccc(O)c(O)c2)c1
InChIInChI=1S/C14H12N2O3S/c15-13(20)8-2-1-3-10(6-8)16-14(19)9-4-5-11(17)12(18)7-9/h1-7,17-18H,(H2,15,20)(H,16,19)
InChIKeyMZGWGUCZBTYRSS-UHFFFAOYSA-N
XLogP1.98
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.98
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-(3-carbamothioylphenyl)-4-hydroxybenzamide
CID 24695389
3-carbamothioyl-N-(3-carbamoylphenyl)benzamide
CID 107811391
N-(3-carbamothioylphenyl)-5-fluoro-2-hydroxybenzamide
CID 115298712
3-carbamothioyl-N-(3-iodophenyl)benzamide
CID 28977640
N-(3-carbamothioylphenyl)-3-chloro-4-methylbenzamide
CID 63195318
N-(3-carbamothioylphenyl)-3,5-dimethylbenzamide
CID 24707336
3,4-dihydroxy-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 107728450
N-(3-bromophenyl)-4-carbamothioylbenzamide
CID 24708303
3-carbamothioyl-N-pyridin-4-ylbenzamide
CID 24700505
N-(3-carbamothioylphenyl)-2-methylpyridine-4-carboxamide
CID 106752978
N-(3-carbamothioylphenyl)-2,6-dichlorobenzamide
CID 29040184
3-[(3-hydroxybenzoyl)amino]benzamide
CID 103605136

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide?
The IUPAC name of N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide (CID 107728355) is N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide is NC(=S)c1cccc(NC(=O)c2ccc(O)c(O)c2)c1.
What is the InChIKey of N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide?
The InChIKey is MZGWGUCZBTYRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c15-13(20)8-2-1-3-10(6-8)16-14(19)9-4-5-11(17)12(18)7-9/h1-7,17-18H,(H2,15,20)(H,16,19).
What are the key properties of N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide?
N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide has a molecular weight of 288.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide is sourced from PubChem (CID 107728355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).