N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide

C14H11N5OS — CID 135824954

IUPACN-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide
SMILESCc1ccnc(NC(=S)c2nc3ccccc3c(=O)[nH]2)n1
InChIInChI=1S/C14H11N5OS/c1-8-6-7-15-14(16-8)19-13(21)11-17-10-5-3-2-4-9(10)12(20)18-11/h2-7H,1H3,(H,17,18,20)(H,15,16,19,21)
InChIKeyVNGRGBAICQNVRO-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.81
Rot. Bonds2

About N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide

N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide (PubChem CID 135824954) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide.

Molecular Properties

Compound NameN-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide
PubChem CID135824954
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC NameN-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide
SMILESCc1ccnc(NC(=S)c2nc3ccccc3c(=O)[nH]2)n1
InChIInChI=1S/C14H11N5OS/c1-8-6-7-15-14(16-8)19-13(21)11-17-10-5-3-2-4-9(10)12(20)18-11/h2-7H,1H3,(H,17,18,20)(H,15,16,19,21)
InChIKeyVNGRGBAICQNVRO-UHFFFAOYSA-N
XLogP1.81
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135554089
4-oxo-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3H-quinazoline-2-carbothioamide
CID 135581190
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
N-(2-hydroxy-5-nitrophenyl)-4-oxo-3H-quinazoline-2-carbothioamide
CID 135722010
4-oxo-N-phenyl-3H-quinazoline-2-carboxamide
CID 135794299
ethyl 2-hydroxyimino-2-[2-[(4-oxo-3H-quinazoline-2-carbothioyl)amino]-1,3-thiazol-4-yl]acetate
CID 135748626
4-oxo-N-(1-phenylethyl)-3H-quinazoline-2-carboxamide
CID 135653744
2-(1-bromoethenyl)-3H-quinazolin-4-one
CID 136903471
2-(1-chloroethenyl)-3H-quinazolin-4-one
CID 136903470

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide?
The IUPAC name of N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide (CID 135824954) is N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide.
What is the SMILES notation for N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide?
The canonical SMILES for N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide is Cc1ccnc(NC(=S)c2nc3ccccc3c(=O)[nH]2)n1.
What is the InChIKey of N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide?
The InChIKey is VNGRGBAICQNVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5OS/c1-8-6-7-15-14(16-8)19-13(21)11-17-10-5-3-2-4-9(10)12(20)18-11/h2-7H,1H3,(H,17,18,20)(H,15,16,19,21).
What are the key properties of N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide?
N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide has a molecular weight of 297.34 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpyrimidin-2-yl)-4-oxo-3H-quinazoline-2-carbothioamide is sourced from PubChem (CID 135824954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).