1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione

C18H15N3O2S — CID 13189093

IUPAC1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione
SMILESO=[N+]([O-])c1ccc2c(c1)c(-c1ccccc1)nc(=S)n2CC1CC1
InChIInChI=1S/C18H15N3O2S/c22-21(23)14-8-9-16-15(10-14)17(13-4-2-1-3-5-13)19-18(24)20(16)11-12-6-7-12/h1-5,8-10,12H,6-7,11H2
InChIKeyXEJLBLAGEGQOLY-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.75
Rot. Bonds4

About 1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione

1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione (PubChem CID 13189093) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione
PubChem CID13189093
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione
SMILESO=[N+]([O-])c1ccc2c(c1)c(-c1ccccc1)nc(=S)n2CC1CC1
InChIInChI=1S/C18H15N3O2S/c22-21(23)14-8-9-16-15(10-14)17(13-4-2-1-3-5-13)19-18(24)20(16)11-12-6-7-12/h1-5,8-10,12H,6-7,11H2
InChIKeyXEJLBLAGEGQOLY-UHFFFAOYSA-N
XLogP4.75
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione?
The IUPAC name of 1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione (CID 13189093) is 1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione.
What is the SMILES notation for 1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione?
The canonical SMILES for 1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione is O=[N+]([O-])c1ccc2c(c1)c(-c1ccccc1)nc(=S)n2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione?
The InChIKey is XEJLBLAGEGQOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c22-21(23)14-8-9-16-15(10-14)17(13-4-2-1-3-5-13)19-18(24)20(16)11-12-6-7-12/h1-5,8-10,12H,6-7,11H2.
What are the key properties of 1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione?
1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione has a molecular weight of 337.40 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione is sourced from PubChem (CID 13189093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).