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

C19H18N2S2 — CID 13189091

IUPAC1-(cyclopropylmethyl)-6-methylsulfanyl-4-phenylquinazoline-2-thione
SMILESCSc1ccc2c(c1)c(-c1ccccc1)nc(=S)n2CC1CC1
InChIInChI=1S/C19H18N2S2/c1-23-15-9-10-17-16(11-15)18(14-5-3-2-4-6-14)20-19(22)21(17)12-13-7-8-13/h2-6,9-11,13H,7-8,12H2,1H3
InChIKeyUQZRZGWZTRRUKS-UHFFFAOYSA-N
MW338.50 g/mol
LogP5.56
Rot. Bonds4

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

1-(cyclopropylmethyl)-6-methylsulfanyl-4-phenylquinazoline-2-thione (PubChem CID 13189091) has the molecular formula C19H18N2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-6-methylsulfanyl-4-phenylquinazoline-2-thione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-6-methylsulfanyl-4-phenylquinazoline-2-thione
PubChem CID13189091
Molecular FormulaC19H18N2S2
Molecular Weight338.50 g/mol
Exact Mass338.09
IUPAC Name1-(cyclopropylmethyl)-6-methylsulfanyl-4-phenylquinazoline-2-thione
SMILESCSc1ccc2c(c1)c(-c1ccccc1)nc(=S)n2CC1CC1
InChIInChI=1S/C19H18N2S2/c1-23-15-9-10-17-16(11-15)18(14-5-3-2-4-6-14)20-19(22)21(17)12-13-7-8-13/h2-6,9-11,13H,7-8,12H2,1H3
InChIKeyUQZRZGWZTRRUKS-UHFFFAOYSA-N
XLogP5.56
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(cyclopropylmethyl)-6-methylsulfanyl-4-phenylquinazoline-2-thione?
The IUPAC name of 1-(cyclopropylmethyl)-6-methylsulfanyl-4-phenylquinazoline-2-thione (CID 13189091) is 1-(cyclopropylmethyl)-6-methylsulfanyl-4-phenylquinazoline-2-thione.
What is the SMILES notation for 1-(cyclopropylmethyl)-6-methylsulfanyl-4-phenylquinazoline-2-thione?
The canonical SMILES for 1-(cyclopropylmethyl)-6-methylsulfanyl-4-phenylquinazoline-2-thione is CSc1ccc2c(c1)c(-c1ccccc1)nc(=S)n2CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-6-methylsulfanyl-4-phenylquinazoline-2-thione?
The InChIKey is UQZRZGWZTRRUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2S2/c1-23-15-9-10-17-16(11-15)18(14-5-3-2-4-6-14)20-19(22)21(17)12-13-7-8-13/h2-6,9-11,13H,7-8,12H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-6-methylsulfanyl-4-phenylquinazoline-2-thione?
1-(cyclopropylmethyl)-6-methylsulfanyl-4-phenylquinazoline-2-thione has a molecular weight of 338.50 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-6-methylsulfanyl-4-phenylquinazoline-2-thione is sourced from PubChem (CID 13189091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).