4-methylsulfonyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione

C9H12N2O2S2 — CID 83856382

IUPAC4-methylsulfonyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione
SMILESCS(=O)(=O)c1nc(=S)[nH]c2c1CCCC2
InChIInChI=1S/C9H12N2O2S2/c1-15(12,13)8-6-4-2-3-5-7(6)10-9(14)11-8/h2-5H2,1H3,(H,10,11,14)
InChIKeyFCTWSCUVBDCKAF-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.42
Rot. Bonds1

About 4-methylsulfonyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione

4-methylsulfonyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione (PubChem CID 83856382) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-methylsulfonyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-methylsulfonyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione
PubChem CID83856382
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name4-methylsulfonyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione
SMILESCS(=O)(=O)c1nc(=S)[nH]c2c1CCCC2
InChIInChI=1S/C9H12N2O2S2/c1-15(12,13)8-6-4-2-3-5-7(6)10-9(14)11-8/h2-5H2,1H3,(H,10,11,14)
InChIKeyFCTWSCUVBDCKAF-UHFFFAOYSA-N
XLogP1.42
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylsulfonyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione?
The IUPAC name of 4-methylsulfonyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione (CID 83856382) is 4-methylsulfonyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione.
What is the SMILES notation for 4-methylsulfonyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione?
The canonical SMILES for 4-methylsulfonyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione is CS(=O)(=O)c1nc(=S)[nH]c2c1CCCC2.
What is the InChIKey of 4-methylsulfonyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione?
The InChIKey is FCTWSCUVBDCKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c1-15(12,13)8-6-4-2-3-5-7(6)10-9(14)11-8/h2-5H2,1H3,(H,10,11,14).
What are the key properties of 4-methylsulfonyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione?
4-methylsulfonyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione has a molecular weight of 244.34 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-5,6,7,8-tetrahydro-1H-quinazoline-2-thione is sourced from PubChem (CID 83856382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).