2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione

C22H14N4S2 — CID 10408580

IUPAC2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione
SMILESS=c1nc(-c2cccc(-c3nc(=S)c4ccccc4[nH]3)c2)[nH]c2ccccc12
InChIInChI=1S/C22H14N4S2/c27-21-15-8-1-3-10-17(15)23-19(25-21)13-6-5-7-14(12-13)20-24-18-11-4-2-9-16(18)22(28)26-20/h1-12H,(H,23,25,27)(H,24,26,28)
InChIKeyINNHCXHEPMHAMN-UHFFFAOYSA-N
MW398.52 g/mol
LogP6.23
Rot. Bonds2

About 2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione

2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione (PubChem CID 10408580) has the molecular formula C22H14N4S2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione
PubChem CID10408580
Molecular FormulaC22H14N4S2
Molecular Weight398.52 g/mol
Exact Mass398.07
IUPAC Name2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione
SMILESS=c1nc(-c2cccc(-c3nc(=S)c4ccccc4[nH]3)c2)[nH]c2ccccc12
InChIInChI=1S/C22H14N4S2/c27-21-15-8-1-3-10-17(15)23-19(25-21)13-6-5-7-14(12-13)20-24-18-11-4-2-9-16(18)22(28)26-20/h1-12H,(H,23,25,27)(H,24,26,28)
InChIKeyINNHCXHEPMHAMN-UHFFFAOYSA-N
XLogP6.23
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-nitrophenyl)-1H-quinazoline-4-thione
CID 101182954
2-[3-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole
CID 3122497
5-bromo-2,6-diphenyl-1H-pyrimidine-4-thione
CID 106478906
2-(3-bromophenyl)-1H-benzimidazole;ethane
CID 143816010
2-cyclohexyl-1H-quinazoline-4-thione
CID 1428869
2-piperidin-1-yl-1H-quinazoline-4-thione
CID 53364718
2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole
CID 102200427
2-(3-phenylphenyl)-9H-carbazole
CID 135143847
5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile
CID 131846030
2-(3-phenoxyphenyl)-1H-benzimidazole
CID 1042921
2-(3-methylsulfanylphenyl)-1H-benzimidazole
CID 168553583
4-[4-(3-phenylphenyl)phenyl]-1H-quinazolin-2-one
CID 144815674

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione?
The IUPAC name of 2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione (CID 10408580) is 2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione.
What is the SMILES notation for 2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione?
The canonical SMILES for 2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione is S=c1nc(-c2cccc(-c3nc(=S)c4ccccc4[nH]3)c2)[nH]c2ccccc12.
What is the InChIKey of 2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione?
The InChIKey is INNHCXHEPMHAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4S2/c27-21-15-8-1-3-10-17(15)23-19(25-21)13-6-5-7-14(12-13)20-24-18-11-4-2-9-16(18)22(28)26-20/h1-12H,(H,23,25,27)(H,24,26,28).
What are the key properties of 2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione?
2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione has a molecular weight of 398.52 g/mol, XLogP of 6.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-sulfanylidene-1H-quinazolin-2-yl)phenyl]-1H-quinazoline-4-thione is sourced from PubChem (CID 10408580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).