1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide

C20H16N6O4S2 — CID 102194897

IUPAC1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide
SMILESO=C(NC(=S)Nc1ncccc1O)c1cccc(C(=O)NC(=S)Nc2ncccc2O)c1
InChIInChI=1S/C20H16N6O4S2/c27-13-6-2-8-21-15(13)23-19(31)25-17(29)11-4-1-5-12(10-11)18(30)26-20(32)24-16-14(28)7-3-9-22-16/h1-10,27-28H,(H2,21,23,25,29,31)(H2,22,24,26,30,32)
InChIKeyCODJEPVEMPGONG-UHFFFAOYSA-N
MW468.52 g/mol
LogP2.14
Rot. Bonds4

About 1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide (PubChem CID 102194897) has the molecular formula C20H16N6O4S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide
PubChem CID102194897
Molecular FormulaC20H16N6O4S2
Molecular Weight468.52 g/mol
Exact Mass468.07
IUPAC Name1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide
SMILESO=C(NC(=S)Nc1ncccc1O)c1cccc(C(=O)NC(=S)Nc2ncccc2O)c1
InChIInChI=1S/C20H16N6O4S2/c27-13-6-2-8-21-15(13)23-19(31)25-17(29)11-4-1-5-12(10-11)18(30)26-20(32)24-16-14(28)7-3-9-22-16/h1-10,27-28H,(H2,21,23,25,29,31)(H2,22,24,26,30,32)
InChIKeyCODJEPVEMPGONG-UHFFFAOYSA-N
XLogP2.14
TPSA148.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 52.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-hydroxy-2-pyridinyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17099465
3-(dimethylamino)-N-(3-hydroxy-2-pyridinyl)benzamide
CID 30160840
3-bromo-4-methoxy-N-[(3-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 1139159
3-fluoro-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 4647697
N-[(3-methoxypyrazin-2-yl)carbamothioyl]benzamide
CID 14460673
N-(3-hydroxy-2-pyridinyl)pyridine-4-carboxamide
CID 30160671
3-bromo-N-[2-[(3-hydroxy-2-pyridinyl)amino]-2-oxoethyl]benzamide
CID 18109524
3-chloro-N-[2-[(3-hydroxy-2-pyridinyl)amino]-2-oxoethyl]benzamide
CID 30161822
N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 139076926
N-(3-hydroxy-2-pyridinyl)-4-methylbenzamide
CID 25342946
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 884861
N-(3-hydroxy-2-pyridinyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24688048

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide (CID 102194897) is 1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide is O=C(NC(=S)Nc1ncccc1O)c1cccc(C(=O)NC(=S)Nc2ncccc2O)c1.
What is the InChIKey of 1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide?
The InChIKey is CODJEPVEMPGONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4S2/c27-13-6-2-8-21-15(13)23-19(31)25-17(29)11-4-1-5-12(10-11)18(30)26-20(32)24-16-14(28)7-3-9-22-16/h1-10,27-28H,(H2,21,23,25,29,31)(H2,22,24,26,30,32).
What are the key properties of 1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide has a molecular weight of 468.52 g/mol, XLogP of 2.14, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 102194897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).