3-butylsulfanyl-1H-quinoxaline-2-thione

C12H14N2S2 — CID 13142853

IUPAC3-butylsulfanyl-1H-quinoxaline-2-thione
SMILESCCCCSc1nc2ccccc2[nH]c1=S
InChIInChI=1S/C12H14N2S2/c1-2-3-8-16-12-11(15)13-9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3,(H,13,15)
InChIKeyADAKALPAIVWTMB-UHFFFAOYSA-N
MW250.39 g/mol
LogP4.18
Rot. Bonds4

About 3-butylsulfanyl-1H-quinoxaline-2-thione

3-butylsulfanyl-1H-quinoxaline-2-thione (PubChem CID 13142853) has the molecular formula C12H14N2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 3-butylsulfanyl-1H-quinoxaline-2-thione.

Molecular Properties

Compound Name3-butylsulfanyl-1H-quinoxaline-2-thione
PubChem CID13142853
Molecular FormulaC12H14N2S2
Molecular Weight250.39 g/mol
Exact Mass250.06
IUPAC Name3-butylsulfanyl-1H-quinoxaline-2-thione
SMILESCCCCSc1nc2ccccc2[nH]c1=S
InChIInChI=1S/C12H14N2S2/c1-2-3-8-16-12-11(15)13-9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3,(H,13,15)
InChIKeyADAKALPAIVWTMB-UHFFFAOYSA-N
XLogP4.18
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
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2-(3-butylsulfanylphenyl)-1H-benzimidazole
CID 168553699
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
CID 62582637
2-docosyl-1H-benzimidazole
CID 141189761
2,4-bis(butylsulfanyl)quinazoline
CID 154338334
2-(2-decylsulfanylethyl)-1H-benzimidazole
CID 139610484
3-propan-2-yl-1H-quinoxaline-2-thione
CID 119082099
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
N-butyl-N-methyl-1H-benzimidazol-2-amine
CID 71723451

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-1H-quinoxaline-2-thione?
The IUPAC name of 3-butylsulfanyl-1H-quinoxaline-2-thione (CID 13142853) is 3-butylsulfanyl-1H-quinoxaline-2-thione.
What is the SMILES notation for 3-butylsulfanyl-1H-quinoxaline-2-thione?
The canonical SMILES for 3-butylsulfanyl-1H-quinoxaline-2-thione is CCCCSc1nc2ccccc2[nH]c1=S.
What is the InChIKey of 3-butylsulfanyl-1H-quinoxaline-2-thione?
The InChIKey is ADAKALPAIVWTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S2/c1-2-3-8-16-12-11(15)13-9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3,(H,13,15).
What are the key properties of 3-butylsulfanyl-1H-quinoxaline-2-thione?
3-butylsulfanyl-1H-quinoxaline-2-thione has a molecular weight of 250.39 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-1H-quinoxaline-2-thione is sourced from PubChem (CID 13142853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).