3-(3-imidazol-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one

C14H14N4OS — CID 866363

IUPAC3-(3-imidazol-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCCn1ccnc1
InChIInChI=1S/C14H14N4OS/c19-13-11-4-1-2-5-12(11)16-14(20)18(13)8-3-7-17-9-6-15-10-17/h1-2,4-6,9-10H,3,7-8H2,(H,16,20)
InChIKeyQDGPWKXRMZRCIT-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.35
Rot. Bonds4

About 3-(3-imidazol-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(3-imidazol-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 866363) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID866363
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name3-(3-imidazol-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCCn1ccnc1
InChIInChI=1S/C14H14N4OS/c19-13-11-4-1-2-5-12(11)16-14(20)18(13)8-3-7-17-9-6-15-10-17/h1-2,4-6,9-10H,3,7-8H2,(H,16,20)
InChIKeyQDGPWKXRMZRCIT-UHFFFAOYSA-N
XLogP2.35
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-(1H-imidazol-1-yl)propyl)-3-(4-acetylphenyl)thiourea
CID 4389874
6-Imidazol-1-yl-3,4-dihydro-1H-quinolin-2-one
CID 13885278
2-mercapto-3-pyridin-3-ylquinazolin-4(3H)-one
CID 2725832
2-[2-(1-Methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-4(3h)-quinazolinone
CID 136147462
3-[3-(1H-imidazol-1-yl)propyl]-2-methyl-4(3H)-quinazolinone
CID 742176
2-Amino-N-(3-imidazol-1-yl-butyl)-5-methyl-benzamide
CID 13952764
2-hydroxy-3-[3-(1H-imidazol-1-yl)propyl]quinazolin-4(3H)-one
CID 13952769
3-(5-Imidazol-1-yl-pentyl)-1H-quinazoline-2,4-dione
CID 13952771
3-(3-Imidazol-1-yl-2-methyl-propyl)-1H-quinazoline-2,4-dione
CID 13952773
3-(3-Imidazol-1-yl-butyl)-1H-quinazoline-2,4-dione
CID 13952774
6-Chloro-3-(4-imidazol-1-yl-butyl)-1H-quinazoline-2,4-dione; hydrochloride
CID 13952776
7-Chloro-3-(4-imidazol-1-yl-butyl)-1H-quinazoline-2,4-dione
CID 13952785

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(3-imidazol-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 866363) is 3-(3-imidazol-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(3-imidazol-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(3-imidazol-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1CCCn1ccnc1.
What is the InChIKey of 3-(3-imidazol-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is QDGPWKXRMZRCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c19-13-11-4-1-2-5-12(11)16-14(20)18(13)8-3-7-17-9-6-15-10-17/h1-2,4-6,9-10H,3,7-8H2,(H,16,20).
What are the key properties of 3-(3-imidazol-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(3-imidazol-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 286.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 866363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).