2-ethylsulfanylcarbothioylsulfanyl-1-[4-(quinazolin-4-ylamino)phenyl]ethanone

C19H17N3OS3 — CID 24894898

IUPAC2-ethylsulfanylcarbothioylsulfanyl-1-[4-(quinazolin-4-ylamino)phenyl]ethanone
SMILESCCSC(=S)SCC(=O)c1ccc(Nc2ncnc3ccccc23)cc1
InChIInChI=1S/C19H17N3OS3/c1-2-25-19(24)26-11-17(23)13-7-9-14(10-8-13)22-18-15-5-3-4-6-16(15)20-12-21-18/h3-10,12H,2,11H2,1H3,(H,20,21,22)
InChIKeyZQTBIZBQRGUXFG-UHFFFAOYSA-N
MW399.57 g/mol
LogP5.33
Rot. Bonds6

About 2-ethylsulfanylcarbothioylsulfanyl-1-[4-(quinazolin-4-ylamino)phenyl]ethanone

2-ethylsulfanylcarbothioylsulfanyl-1-[4-(quinazolin-4-ylamino)phenyl]ethanone (PubChem CID 24894898) has the molecular formula C19H17N3OS3 and a molecular weight of 399.57 g/mol. Its IUPAC name is 2-ethylsulfanylcarbothioylsulfanyl-1-[4-(quinazolin-4-ylamino)phenyl]ethanone.

Molecular Properties

Compound Name2-ethylsulfanylcarbothioylsulfanyl-1-[4-(quinazolin-4-ylamino)phenyl]ethanone
PubChem CID24894898
Molecular FormulaC19H17N3OS3
Molecular Weight399.57 g/mol
Exact Mass399.05
IUPAC Name2-ethylsulfanylcarbothioylsulfanyl-1-[4-(quinazolin-4-ylamino)phenyl]ethanone
SMILESCCSC(=S)SCC(=O)c1ccc(Nc2ncnc3ccccc23)cc1
InChIInChI=1S/C19H17N3OS3/c1-2-25-19(24)26-11-17(23)13-7-9-14(10-8-13)22-18-15-5-3-4-6-16(15)20-12-21-18/h3-10,12H,2,11H2,1H3,(H,20,21,22)
InChIKeyZQTBIZBQRGUXFG-UHFFFAOYSA-N
XLogP5.33
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-ethylsulfanylcarbothioylsulfanyl-1-[4-(quinazolin-4-ylamino)phenyl]ethanone?
The IUPAC name of 2-ethylsulfanylcarbothioylsulfanyl-1-[4-(quinazolin-4-ylamino)phenyl]ethanone (CID 24894898) is 2-ethylsulfanylcarbothioylsulfanyl-1-[4-(quinazolin-4-ylamino)phenyl]ethanone.
What is the SMILES notation for 2-ethylsulfanylcarbothioylsulfanyl-1-[4-(quinazolin-4-ylamino)phenyl]ethanone?
The canonical SMILES for 2-ethylsulfanylcarbothioylsulfanyl-1-[4-(quinazolin-4-ylamino)phenyl]ethanone is CCSC(=S)SCC(=O)c1ccc(Nc2ncnc3ccccc23)cc1.
What is the InChIKey of 2-ethylsulfanylcarbothioylsulfanyl-1-[4-(quinazolin-4-ylamino)phenyl]ethanone?
The InChIKey is ZQTBIZBQRGUXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS3/c1-2-25-19(24)26-11-17(23)13-7-9-14(10-8-13)22-18-15-5-3-4-6-16(15)20-12-21-18/h3-10,12H,2,11H2,1H3,(H,20,21,22).
What are the key properties of 2-ethylsulfanylcarbothioylsulfanyl-1-[4-(quinazolin-4-ylamino)phenyl]ethanone?
2-ethylsulfanylcarbothioylsulfanyl-1-[4-(quinazolin-4-ylamino)phenyl]ethanone has a molecular weight of 399.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylcarbothioylsulfanyl-1-[4-(quinazolin-4-ylamino)phenyl]ethanone is sourced from PubChem (CID 24894898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).