3-cyclopropyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one

C11H9FN2OS — CID 114588895

IUPAC3-cyclopropyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cccc(F)c2[nH]c(=S)n1C1CC1
InChIInChI=1S/C11H9FN2OS/c12-8-3-1-2-7-9(8)13-11(16)14(10(7)15)6-4-5-6/h1-3,6H,4-5H2,(H,13,16)
InChIKeyOVWAISIGHOQDTF-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.53
Rot. Bonds1

About 3-cyclopropyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one

3-cyclopropyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 114588895) has the molecular formula C11H9FN2OS and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-cyclopropyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID114588895
Molecular FormulaC11H9FN2OS
Molecular Weight236.27 g/mol
Exact Mass236.04
IUPAC Name3-cyclopropyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cccc(F)c2[nH]c(=S)n1C1CC1
InChIInChI=1S/C11H9FN2OS/c12-8-3-1-2-7-9(8)13-11(16)14(10(7)15)6-4-5-6/h1-3,6H,4-5H2,(H,13,16)
InChIKeyOVWAISIGHOQDTF-UHFFFAOYSA-N
XLogP2.53
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588993
3-(1,1-dioxothian-4-yl)-7-fluoro-1H-benzimidazole-2-thione
CID 54919810
3-(1,1-dioxothian-3-yl)-7-fluoro-1H-benzimidazole-2-thione
CID 63923568
7-chloro-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114589178
7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114589116
2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one
CID 113229150
3-cyclopropyl-8-fluoro-5-methyl-2-sulfanylidene-1H-pyrimido[5,4-b]indol-4-one
CID 163349959
3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 80712974
8-fluoro-3-(4-fluorophenyl)-1H-quinazoline-2,4-dione
CID 117261980
3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione
CID 64742640
3-cyclohexyl-8-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262016
8-fluoro-3-(3-hydroxyphenyl)-1H-quinazoline-2,4-dione
CID 117261934

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-cyclopropyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one (CID 114588895) is 3-cyclopropyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-cyclopropyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-cyclopropyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2cccc(F)c2[nH]c(=S)n1C1CC1.
What is the InChIKey of 3-cyclopropyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is OVWAISIGHOQDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS/c12-8-3-1-2-7-9(8)13-11(16)14(10(7)15)6-4-5-6/h1-3,6H,4-5H2,(H,13,16).
What are the key properties of 3-cyclopropyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one?
3-cyclopropyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 236.27 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-fluoro-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 114588895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).