N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide

C13H15N3O4S — CID 135722019

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide
SMILESO=c1[nH]c(C(=S)NC(CO)(CO)CO)nc2ccccc12
InChIInChI=1S/C13H15N3O4S/c17-5-13(6-18,7-19)16-12(21)10-14-9-4-2-1-3-8(9)11(20)15-10/h1-4,17-19H,5-7H2,(H,16,21)(H,14,15,20)
InChIKeyVGVIFTGCRUPADN-UHFFFAOYSA-N
MW309.35 g/mol
LogP-1.10
Rot. Bonds5

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide (PubChem CID 135722019) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide
PubChem CID135722019
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide
SMILESO=c1[nH]c(C(=S)NC(CO)(CO)CO)nc2ccccc12
InChIInChI=1S/C13H15N3O4S/c17-5-13(6-18,7-19)16-12(21)10-14-9-4-2-1-3-8(9)11(20)15-10/h1-4,17-19H,5-7H2,(H,16,21)(H,14,15,20)
InChIKeyVGVIFTGCRUPADN-UHFFFAOYSA-N
XLogP-1.10
TPSA118.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyclopropyl-1-hydroxypropan-2-yl)-4-oxo-3H-quinazoline-2-carboxamide
CID 136920277
2-(1-bromoethenyl)-3H-quinazolin-4-one
CID 136903471
N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135824954
N-(1-adamantylmethyl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135582169
4-oxo-N-(1,3-thiazol-2-yl)-3H-quinazoline-2-carbothioamide
CID 135745816
N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135554089
4-oxo-N-pyrazin-2-yl-3H-quinazoline-2-carbothioamide
CID 135812280
4-oxo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3H-quinazoline-2-carbothioamide
CID 135765746
4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3H-quinazoline-2-carbothioamide
CID 135824906
2-(1-chloroethenyl)-3H-quinazolin-4-one
CID 136903470
4-oxo-N-phenyl-3H-quinazoline-2-carboxamide
CID 135794299
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-3H-quinazoline-2-carboxamide
CID 136829251

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide (CID 135722019) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide is O=c1[nH]c(C(=S)NC(CO)(CO)CO)nc2ccccc12.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide?
The InChIKey is VGVIFTGCRUPADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c17-5-13(6-18,7-19)16-12(21)10-14-9-4-2-1-3-8(9)11(20)15-10/h1-4,17-19H,5-7H2,(H,16,21)(H,14,15,20).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide has a molecular weight of 309.35 g/mol, XLogP of -1.10, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-3H-quinazoline-2-carbothioamide is sourced from PubChem (CID 135722019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).