2-benzylsulfanyl-1H-quinazoline-4-thione

C15H12N2S2 — CID 833786

IUPAC2-benzylsulfanyl-1H-quinazoline-4-thione
SMILESS=c1nc(SCc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C15H12N2S2/c18-14-12-8-4-5-9-13(12)16-15(17-14)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)
InChIKeyNYMMQWCIFQJDNY-UHFFFAOYSA-N
MW284.41 g/mol
LogP4.58
Rot. Bonds3

About 2-benzylsulfanyl-1H-quinazoline-4-thione

2-benzylsulfanyl-1H-quinazoline-4-thione (PubChem CID 833786) has the molecular formula C15H12N2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 2-benzylsulfanyl-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-benzylsulfanyl-1H-quinazoline-4-thione
PubChem CID833786
Molecular FormulaC15H12N2S2
Molecular Weight284.41 g/mol
Exact Mass284.04
IUPAC Name2-benzylsulfanyl-1H-quinazoline-4-thione
SMILESS=c1nc(SCc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C15H12N2S2/c18-14-12-8-4-5-9-13(12)16-15(17-14)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)
InChIKeyNYMMQWCIFQJDNY-UHFFFAOYSA-N
XLogP4.58
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Xylazine
CID 5707
4-Quinazolinethiol
CID 736090
2-Methylquinazoline-4-thiol
CID 727351
N-(4-ethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2133441
2-Phenylquinazoline-4(1H)-thione
CID 838258
N-Phenyl-4H-3,1-benzothiazin-2-amine
CID 2998436
2-Benzyl-4-quinazolinethiol
CID 806173
2-(1-Naphthylamino)-2-thiazoline
CID 97605
(5,6-Dihydro-4H-[1,3]thiazin-2-yl)-(3-trifluoromethyl-phenyl)-amine
CID 1090093
2-Ethyl-3,4-dihydroquinazoline-4-thione
CID 1445344
N-(2-Methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2064062
2-cyclohexyl-1H-quinazoline-4-thione
CID 1428869

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1H-quinazoline-4-thione?
The IUPAC name of 2-benzylsulfanyl-1H-quinazoline-4-thione (CID 833786) is 2-benzylsulfanyl-1H-quinazoline-4-thione.
What is the SMILES notation for 2-benzylsulfanyl-1H-quinazoline-4-thione?
The canonical SMILES for 2-benzylsulfanyl-1H-quinazoline-4-thione is S=c1nc(SCc2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 2-benzylsulfanyl-1H-quinazoline-4-thione?
The InChIKey is NYMMQWCIFQJDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S2/c18-14-12-8-4-5-9-13(12)16-15(17-14)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18).
What are the key properties of 2-benzylsulfanyl-1H-quinazoline-4-thione?
2-benzylsulfanyl-1H-quinazoline-4-thione has a molecular weight of 284.41 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1H-quinazoline-4-thione is sourced from PubChem (CID 833786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).