2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione

C18H20N2OS — CID 1251822

IUPAC2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESC=CCn1c(-c2cccc(OC)c2)nc(=S)c2c1CCCC2
InChIInChI=1S/C18H20N2OS/c1-3-11-20-16-10-5-4-9-15(16)18(22)19-17(20)13-7-6-8-14(12-13)21-2/h3,6-8,12H,1,4-5,9-11H2,2H3
InChIKeyHWPXPXOJNJJYPE-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.35
Rot. Bonds4

About 2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione

2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 1251822) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID1251822
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESC=CCn1c(-c2cccc(OC)c2)nc(=S)c2c1CCCC2
InChIInChI=1S/C18H20N2OS/c1-3-11-20-16-10-5-4-9-15(16)18(22)19-17(20)13-7-6-8-14(12-13)21-2/h3,6-8,12H,1,4-5,9-11H2,2H3
InChIKeyHWPXPXOJNJJYPE-UHFFFAOYSA-N
XLogP4.35
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione (CID 1251822) is 2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione is C=CCn1c(-c2cccc(OC)c2)nc(=S)c2c1CCCC2.
What is the InChIKey of 2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is HWPXPXOJNJJYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-3-11-20-16-10-5-4-9-15(16)18(22)19-17(20)13-7-6-8-14(12-13)21-2/h3,6-8,12H,1,4-5,9-11H2,2H3.
What are the key properties of 2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione?
2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 312.44 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-prop-2-enyl-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 1251822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).