2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C9H11ClN2S — CID 106477117

IUPAC2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(CCl)[nH]c2c1CCCC2
InChIInChI=1S/C9H11ClN2S/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-5H2,(H,11,12,13)
InChIKeyTYIRKPMWOCWLSL-UHFFFAOYSA-N
MW214.72 g/mol
LogP2.76
Rot. Bonds1

About 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477117) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477117
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Name2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(CCl)[nH]c2c1CCCC2
InChIInChI=1S/C9H11ClN2S/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-5H2,(H,11,12,13)
InChIKeyTYIRKPMWOCWLSL-UHFFFAOYSA-N
XLogP2.76
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477117) is 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is S=c1nc(CCl)[nH]c2c1CCCC2.
What is the InChIKey of 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is TYIRKPMWOCWLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-5H2,(H,11,12,13).
What are the key properties of 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 214.72 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).