N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide

C15H10N4O4S — CID 135722010

IUPACN-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide
SMILESO=c1[nH]c(C(=S)Nc2cc([N+](=O)[O-])ccc2O)nc2ccccc12
InChIInChI=1S/C15H10N4O4S/c20-12-6-5-8(19(22)23)7-11(12)17-15(24)13-16-10-4-2-1-3-9(10)14(21)18-13/h1-7,20H,(H,17,24)(H,16,18,21)
InChIKeyOOQIUWRWBGTPRX-UHFFFAOYSA-N
MW342.34 g/mol
LogP2.32
Rot. Bonds3

About N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide

N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide (PubChem CID 135722010) has the molecular formula C15H10N4O4S and a molecular weight of 342.34 g/mol. Its IUPAC name is N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide
PubChem CID135722010
Molecular FormulaC15H10N4O4S
Molecular Weight342.34 g/mol
Exact Mass342.04
IUPAC NameN-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide
SMILESO=c1[nH]c(C(=S)Nc2cc([N+](=O)[O-])ccc2O)nc2ccccc12
InChIInChI=1S/C15H10N4O4S/c20-12-6-5-8(19(22)23)7-11(12)17-15(24)13-16-10-4-2-1-3-9(10)14(21)18-13/h1-7,20H,(H,17,24)(H,16,18,21)
InChIKeyOOQIUWRWBGTPRX-UHFFFAOYSA-N
XLogP2.32
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135824954
N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135554089
3-(4-hydroxy-3-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135544459
4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide
CID 135745816
4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide
CID 135812280
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492
4-nitro-2-[(2-pyridin-4-ylquinazolin-4-yl)amino]phenol
CID 137206086
N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686154
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide
CID 135722019
4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide
CID 135824906
4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 136739934
N-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512913

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide?
The IUPAC name of N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide (CID 135722010) is N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide.
What is the SMILES notation for N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide?
The canonical SMILES for N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide is O=c1[nH]c(C(=S)Nc2cc([N+](=O)[O-])ccc2O)nc2ccccc12.
What is the InChIKey of N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide?
The InChIKey is OOQIUWRWBGTPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O4S/c20-12-6-5-8(19(22)23)7-11(12)17-15(24)13-16-10-4-2-1-3-9(10)14(21)18-13/h1-7,20H,(H,17,24)(H,16,18,21).
What are the key properties of N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide?
N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide has a molecular weight of 342.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide is sourced from PubChem (CID 135722010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).