2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetonitrile

C10H11N3OS — CID 7185545

IUPAC2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nc(=O)[nH]c2c1CCCC2
InChIInChI=1S/C10H11N3OS/c11-5-6-15-9-7-3-1-2-4-8(7)12-10(14)13-9/h1-4,6H2,(H,12,13,14)
InChIKeyBKLJPVPECIJPCG-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.26
Rot. Bonds2

About 2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetonitrile

2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetonitrile (PubChem CID 7185545) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetonitrile
PubChem CID7185545
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nc(=O)[nH]c2c1CCCC2
InChIInChI=1S/C10H11N3OS/c11-5-6-15-9-7-3-1-2-4-8(7)12-10(14)13-9/h1-4,6H2,(H,12,13,14)
InChIKeyBKLJPVPECIJPCG-UHFFFAOYSA-N
XLogP1.26
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetonitrile (CID 7185545) is 2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetonitrile is N#CCSc1nc(=O)[nH]c2c1CCCC2.
What is the InChIKey of 2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetonitrile?
The InChIKey is BKLJPVPECIJPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c11-5-6-15-9-7-3-1-2-4-8(7)12-10(14)13-9/h1-4,6H2,(H,12,13,14).
What are the key properties of 2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetonitrile?
2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetonitrile has a molecular weight of 221.28 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 7185545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).