4-cyclopropyl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one

C11H12N2OS — CID 83871256

IUPAC4-cyclopropyl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one
SMILESO=C1CCCc2[nH]c(=S)nc(C3CC3)c21
InChIInChI=1S/C11H12N2OS/c14-8-3-1-2-7-9(8)10(6-4-5-6)13-11(15)12-7/h6H,1-5H2,(H,12,13,15)
InChIKeyDTKVVVKKDVZRHI-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.54
Rot. Bonds1

About 4-cyclopropyl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one

4-cyclopropyl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one (PubChem CID 83871256) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 4-cyclopropyl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name4-cyclopropyl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one
PubChem CID83871256
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name4-cyclopropyl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one
SMILESO=C1CCCc2[nH]c(=S)nc(C3CC3)c21
InChIInChI=1S/C11H12N2OS/c14-8-3-1-2-7-9(8)10(6-4-5-6)13-11(15)12-7/h6H,1-5H2,(H,12,13,15)
InChIKeyDTKVVVKKDVZRHI-UHFFFAOYSA-N
XLogP2.54
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one?
The IUPAC name of 4-cyclopropyl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one (CID 83871256) is 4-cyclopropyl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 4-cyclopropyl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 4-cyclopropyl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one is O=C1CCCc2[nH]c(=S)nc(C3CC3)c21.
What is the InChIKey of 4-cyclopropyl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one?
The InChIKey is DTKVVVKKDVZRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c14-8-3-1-2-7-9(8)10(6-4-5-6)13-11(15)12-7/h6H,1-5H2,(H,12,13,15).
What are the key properties of 4-cyclopropyl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one?
4-cyclopropyl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one has a molecular weight of 220.30 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-sulfanylidene-1,6,7,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 83871256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).