1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C16H14N4OS4 — CID 2302421

IUPAC1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CSc1ncn[nH]1
InChIInChI=1S/C16H14N4OS4/c1-16(2)13-12(14(22)25-24-13)9-5-3-4-6-10(9)20(16)11(21)7-23-15-17-8-18-19-15/h3-6,8H,7H2,1-2H3,(H,17,18,19)
InChIKeyAQUGWPNDBBVNCM-UHFFFAOYSA-N
MW406.58 g/mol
LogP4.70
Rot. Bonds3

About 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 2302421) has the molecular formula C16H14N4OS4 and a molecular weight of 406.58 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID2302421
Molecular FormulaC16H14N4OS4
Molecular Weight406.58 g/mol
Exact Mass406.01
IUPAC Name1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CSc1ncn[nH]1
InChIInChI=1S/C16H14N4OS4/c1-16(2)13-12(14(22)25-24-13)9-5-3-4-6-10(9)20(16)11(21)7-23-15-17-8-18-19-15/h3-6,8H,7H2,1-2H3,(H,17,18,19)
InChIKeyAQUGWPNDBBVNCM-UHFFFAOYSA-N
XLogP4.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 54.70
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 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 2302421) is 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CSc1ncn[nH]1.
What is the InChIKey of 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is AQUGWPNDBBVNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS4/c1-16(2)13-12(14(22)25-24-13)9-5-3-4-6-10(9)20(16)11(21)7-23-15-17-8-18-19-15/h3-6,8H,7H2,1-2H3,(H,17,18,19).
What are the key properties of 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 406.58 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 2302421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).