4-(3-hydroxyphenyl)-3,4-dihydro-1H-quinazoline-2-thione

C14H12N2OS — CID 57339755

IUPAC4-(3-hydroxyphenyl)-3,4-dihydro-1H-quinazoline-2-thione
SMILESOc1cccc(C2NC(=S)Nc3ccccc32)c1
InChIInChI=1S/C14H12N2OS/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)15-14(18)16-13/h1-8,13,17H,(H2,15,16,18)
InChIKeyPYVSDXZSGDQWKQ-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.78
Rot. Bonds1

About 4-(3-hydroxyphenyl)-3,4-dihydro-1H-quinazoline-2-thione

4-(3-hydroxyphenyl)-3,4-dihydro-1H-quinazoline-2-thione (PubChem CID 57339755) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-(3-hydroxyphenyl)-3,4-dihydro-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-(3-hydroxyphenyl)-3,4-dihydro-1H-quinazoline-2-thione
PubChem CID57339755
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name4-(3-hydroxyphenyl)-3,4-dihydro-1H-quinazoline-2-thione
SMILESOc1cccc(C2NC(=S)Nc3ccccc32)c1
InChIInChI=1S/C14H12N2OS/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)15-14(18)16-13/h1-8,13,17H,(H2,15,16,18)
InChIKeyPYVSDXZSGDQWKQ-UHFFFAOYSA-N
XLogP2.78
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(3-hydroxyphenyl)-3,4-dihydro-1H-quinazoline-2-thione?
The IUPAC name of 4-(3-hydroxyphenyl)-3,4-dihydro-1H-quinazoline-2-thione (CID 57339755) is 4-(3-hydroxyphenyl)-3,4-dihydro-1H-quinazoline-2-thione.
What is the SMILES notation for 4-(3-hydroxyphenyl)-3,4-dihydro-1H-quinazoline-2-thione?
The canonical SMILES for 4-(3-hydroxyphenyl)-3,4-dihydro-1H-quinazoline-2-thione is Oc1cccc(C2NC(=S)Nc3ccccc32)c1.
What is the InChIKey of 4-(3-hydroxyphenyl)-3,4-dihydro-1H-quinazoline-2-thione?
The InChIKey is PYVSDXZSGDQWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)15-14(18)16-13/h1-8,13,17H,(H2,15,16,18).
What are the key properties of 4-(3-hydroxyphenyl)-3,4-dihydro-1H-quinazoline-2-thione?
4-(3-hydroxyphenyl)-3,4-dihydro-1H-quinazoline-2-thione has a molecular weight of 256.33 g/mol, XLogP of 2.78, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyphenyl)-3,4-dihydro-1H-quinazoline-2-thione is sourced from PubChem (CID 57339755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).