2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one

C16H13N4OS+ — CID 135538272

IUPAC2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2[nH]c3ccccc3[nH+]2)nc2ccccc12
InChIInChI=1S/C16H12N4OS/c21-15-10-5-1-2-6-11(10)19-16(20-15)22-9-14-17-12-7-3-4-8-13(12)18-14/h1-8H,9H2,(H,17,18)(H,19,20,21)/p+1
InChIKeyCRUWVDWLJKRFGM-UHFFFAOYSA-O
MW309.37 g/mol
LogP2.51
Rot. Bonds3

About 2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one

2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one (PubChem CID 135538272) has the molecular formula C16H13N4OS+ and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one
PubChem CID135538272
Molecular FormulaC16H13N4OS+
Molecular Weight309.37 g/mol
Exact Mass309.08
IUPAC Name2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2[nH]c3ccccc3[nH+]2)nc2ccccc12
InChIInChI=1S/C16H12N4OS/c21-15-10-5-1-2-6-11(10)19-16(20-15)22-9-14-17-12-7-3-4-8-13(12)18-14/h1-8H,9H2,(H,17,18)(H,19,20,21)/p+1
InChIKeyCRUWVDWLJKRFGM-UHFFFAOYSA-O
XLogP2.51
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807
2-hexylsulfanyl-3H-quinazolin-4-one
CID 135492059
2-heptylsulfanyl-3H-quinazolin-4-one
CID 135464963
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one
CID 135543455
2-[(E)-3-phenylprop-2-enyl]sulfanyl-3H-quinazolin-4-one
CID 135514004
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467361
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-diphenylacetamide
CID 136686130
2-[[4-(2-chlorobenzoyl)phenyl]methylsulfanyl]-3H-quinazolin-4-one
CID 135723541
2-(2-naphthalen-1-yloxyethylsulfanyl)-3H-quinazolin-4-one
CID 135460544
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467192
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
CID 135415502
ethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135413577

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one (CID 135538272) is 2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one is O=c1[nH]c(SCc2[nH]c3ccccc3[nH+]2)nc2ccccc12.
What is the InChIKey of 2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one?
The InChIKey is CRUWVDWLJKRFGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12N4OS/c21-15-10-5-1-2-6-11(10)19-16(20-15)22-9-14-17-12-7-3-4-8-13(12)18-14/h1-8H,9H2,(H,17,18)(H,19,20,21)/p+1.
What are the key properties of 2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one?
2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one has a molecular weight of 309.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-3-ium-2-ylmethylsulfanyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135538272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).