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

C16H18N2S2 — CID 106850647

IUPAC2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCSc1ccc(-c2nc(=S)c3c([nH]2)CCCC3)cc1
InChIInChI=1S/C16H18N2S2/c1-2-20-12-9-7-11(8-10-12)15-17-14-6-4-3-5-13(14)16(19)18-15/h7-10H,2-6H2,1H3,(H,17,18,19)
InChIKeyNMHWFWQWFMDVIC-UHFFFAOYSA-N
MW302.47 g/mol
LogP4.80
Rot. Bonds3

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

2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106850647) has the molecular formula C16H18N2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106850647
Molecular FormulaC16H18N2S2
Molecular Weight302.47 g/mol
Exact Mass302.09
IUPAC Name2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCSc1ccc(-c2nc(=S)c3c([nH]2)CCCC3)cc1
InChIInChI=1S/C16H18N2S2/c1-2-20-12-9-7-11(8-10-12)15-17-14-6-4-3-5-13(14)16(19)18-15/h7-10H,2-6H2,1H3,(H,17,18,19)
InChIKeyNMHWFWQWFMDVIC-UHFFFAOYSA-N
XLogP4.80
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 54.80
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 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106850647) is 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CCSc1ccc(-c2nc(=S)c3c([nH]2)CCCC3)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is NMHWFWQWFMDVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S2/c1-2-20-12-9-7-11(8-10-12)15-17-14-6-4-3-5-13(14)16(19)18-15/h7-10H,2-6H2,1H3,(H,17,18,19).
What are the key properties of 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 302.47 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106850647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).