4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide

C15H17N3O6S — CID 135765746

IUPAC4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide
SMILESO=c1[nH]c(C(=S)NC2C(O)OC(CO)C(O)C2O)nc2ccccc12
InChIInChI=1S/C15H17N3O6S/c19-5-8-10(20)11(21)9(15(23)24-8)17-14(25)12-16-7-4-2-1-3-6(7)13(22)18-12/h1-4,8-11,15,19-21,23H,5H2,(H,17,25)(H,16,18,22)
InChIKeyMRJRJWCWZFAWKZ-UHFFFAOYSA-N
MW367.38 g/mol
LogP-2.01
Rot. Bonds3

About 4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide

4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide (PubChem CID 135765746) has the molecular formula C15H17N3O6S and a molecular weight of 367.38 g/mol. Its IUPAC name is 4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide.

Molecular Properties

Compound Name4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide
PubChem CID135765746
Molecular FormulaC15H17N3O6S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Name4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide
SMILESO=c1[nH]c(C(=S)NC2C(O)OC(CO)C(O)C2O)nc2ccccc12
InChIInChI=1S/C15H17N3O6S/c19-5-8-10(20)11(21)9(15(23)24-8)17-14(25)12-16-7-4-2-1-3-6(7)13(22)18-12/h1-4,8-11,15,19-21,23H,5H2,(H,17,25)(H,16,18,22)
InChIKeyMRJRJWCWZFAWKZ-UHFFFAOYSA-N
XLogP-2.01
TPSA147.93 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.38
LogP ≤ 5-2.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

11-chloro-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-10H-indolo[3,2-b]quinoline-7-carboxamide
CID 139232119
N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135824954
(3R,4R,5R,6R)-3-(benzylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 11565251
2-acetamido-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 57340112
4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide
CID 135812280
2-phenylmethoxy-N-[(3R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718672
[4-oxo-4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butyl]-triphenylphosphanium
CID 101349422
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
acetic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158802071
2-(1-chloroethenyl)-3H-quinazolin-4-one
CID 136903470
2-(1-bromoethenyl)-3H-quinazolin-4-one
CID 136903471
4-oxo-N-phenyl-3H-quinazoline-2-carboxamide
CID 135794299

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide?
The IUPAC name of 4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide (CID 135765746) is 4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide.
What is the SMILES notation for 4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide?
The canonical SMILES for 4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide is O=c1[nH]c(C(=S)NC2C(O)OC(CO)C(O)C2O)nc2ccccc12.
What is the InChIKey of 4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide?
The InChIKey is MRJRJWCWZFAWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6S/c19-5-8-10(20)11(21)9(15(23)24-8)17-14(25)12-16-7-4-2-1-3-6(7)13(22)18-12/h1-4,8-11,15,19-21,23H,5H2,(H,17,25)(H,16,18,22).
What are the key properties of 4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide?
4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide has a molecular weight of 367.38 g/mol, XLogP of -2.01, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide is sourced from PubChem (CID 135765746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).