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

C12H18N2S2 — CID 106477311

IUPAC2-(propylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCCSCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C12H18N2S2/c1-2-7-16-8-11-13-10-6-4-3-5-9(10)12(15)14-11/h2-8H2,1H3,(H,13,14,15)
InChIKeyPOTBYCIMWXZJSJ-UHFFFAOYSA-N
MW254.42 g/mol
LogP3.66
Rot. Bonds4

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

2-(propylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477311) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(propylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477311
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name2-(propylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCCSCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C12H18N2S2/c1-2-7-16-8-11-13-10-6-4-3-5-9(10)12(15)14-11/h2-8H2,1H3,(H,13,14,15)
InChIKeyPOTBYCIMWXZJSJ-UHFFFAOYSA-N
XLogP3.66
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477311) is 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CCCSCc1nc(=S)c2c([nH]1)CCCC2.
What is the InChIKey of 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is POTBYCIMWXZJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-2-7-16-8-11-13-10-6-4-3-5-9(10)12(15)14-11/h2-8H2,1H3,(H,13,14,15).
What are the key properties of 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(propylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 254.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).