3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione

C14H9ClN2S2 — CID 53496108

IUPAC3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione
SMILESS=c1[nH]c2ccccc2c(=S)n1-c1cccc(Cl)c1
InChIInChI=1S/C14H9ClN2S2/c15-9-4-3-5-10(8-9)17-13(18)11-6-1-2-7-12(11)16-14(17)19/h1-8H,(H,16,19)
InChIKeyGCHODLUCPQGHBL-UHFFFAOYSA-N
MW304.83 g/mol
LogP5.07
Rot. Bonds1

About 3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione

3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione (PubChem CID 53496108) has the molecular formula C14H9ClN2S2 and a molecular weight of 304.83 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione
PubChem CID53496108
Molecular FormulaC14H9ClN2S2
Molecular Weight304.83 g/mol
Exact Mass303.99
IUPAC Name3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione
SMILESS=c1[nH]c2ccccc2c(=S)n1-c1cccc(Cl)c1
InChIInChI=1S/C14H9ClN2S2/c15-9-4-3-5-10(8-9)17-13(18)11-6-1-2-7-12(11)16-14(17)19/h1-8H,(H,16,19)
InChIKeyGCHODLUCPQGHBL-UHFFFAOYSA-N
XLogP5.07
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.83
LogP ≤ 55.07
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 3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione?
The IUPAC name of 3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione (CID 53496108) is 3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione.
What is the SMILES notation for 3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione?
The canonical SMILES for 3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione is S=c1[nH]c2ccccc2c(=S)n1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione?
The InChIKey is GCHODLUCPQGHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2S2/c15-9-4-3-5-10(8-9)17-13(18)11-6-1-2-7-12(11)16-14(17)19/h1-8H,(H,16,19).
What are the key properties of 3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione?
3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione has a molecular weight of 304.83 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1H-quinazoline-2,4-dithione is sourced from PubChem (CID 53496108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).