4-[2-(2-chlorophenyl)ethylamino]-1H-quinazoline-2-thione

C16H14ClN3S — CID 5156292

IUPAC4-[2-(2-chlorophenyl)ethylamino]-1H-quinazoline-2-thione
SMILESS=c1nc(NCCc2ccccc2Cl)c2ccccc2[nH]1
InChIInChI=1S/C16H14ClN3S/c17-13-7-3-1-5-11(13)9-10-18-15-12-6-2-4-8-14(12)19-16(21)20-15/h1-8H,9-10H2,(H2,18,19,20,21)
InChIKeyFBFXLGRMRJNUJO-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.60
Rot. Bonds4

About 4-[2-(2-chlorophenyl)ethylamino]-1H-quinazoline-2-thione

4-[2-(2-chlorophenyl)ethylamino]-1H-quinazoline-2-thione (PubChem CID 5156292) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 4-[2-(2-chlorophenyl)ethylamino]-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-[2-(2-chlorophenyl)ethylamino]-1H-quinazoline-2-thione
PubChem CID5156292
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name4-[2-(2-chlorophenyl)ethylamino]-1H-quinazoline-2-thione
SMILESS=c1nc(NCCc2ccccc2Cl)c2ccccc2[nH]1
InChIInChI=1S/C16H14ClN3S/c17-13-7-3-1-5-11(13)9-10-18-15-12-6-2-4-8-14(12)19-16(21)20-15/h1-8H,9-10H2,(H2,18,19,20,21)
InChIKeyFBFXLGRMRJNUJO-UHFFFAOYSA-N
XLogP4.60
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.60
H-Bond Donors ≤ 52
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 4-[2-(2-chlorophenyl)ethylamino]-1H-quinazoline-2-thione?
The IUPAC name of 4-[2-(2-chlorophenyl)ethylamino]-1H-quinazoline-2-thione (CID 5156292) is 4-[2-(2-chlorophenyl)ethylamino]-1H-quinazoline-2-thione.
What is the SMILES notation for 4-[2-(2-chlorophenyl)ethylamino]-1H-quinazoline-2-thione?
The canonical SMILES for 4-[2-(2-chlorophenyl)ethylamino]-1H-quinazoline-2-thione is S=c1nc(NCCc2ccccc2Cl)c2ccccc2[nH]1.
What is the InChIKey of 4-[2-(2-chlorophenyl)ethylamino]-1H-quinazoline-2-thione?
The InChIKey is FBFXLGRMRJNUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c17-13-7-3-1-5-11(13)9-10-18-15-12-6-2-4-8-14(12)19-16(21)20-15/h1-8H,9-10H2,(H2,18,19,20,21).
What are the key properties of 4-[2-(2-chlorophenyl)ethylamino]-1H-quinazoline-2-thione?
4-[2-(2-chlorophenyl)ethylamino]-1H-quinazoline-2-thione has a molecular weight of 315.83 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenyl)ethylamino]-1H-quinazoline-2-thione is sourced from PubChem (CID 5156292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).