1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione

C15H15F13N2S3 — CID 157362272

IUPAC1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione
SMILESCC(C)(C)Cn1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C15H15F13N2S3/c1-9(2,3)4-29-6(31)7(32)30(8(29)33)5-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h31-32H,4-5H2,1-3H3
InChIKeyHCTLUJBBKDGRKD-UHFFFAOYSA-N
MW566.47 g/mol
LogP7.38
Rot. Bonds7

About 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione

1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione (PubChem CID 157362272) has the molecular formula C15H15F13N2S3 and a molecular weight of 566.47 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione
PubChem CID157362272
Molecular FormulaC15H15F13N2S3
Molecular Weight566.47 g/mol
Exact Mass566.02
IUPAC Name1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione
SMILESCC(C)(C)Cn1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S
InChIInChI=1S/C15H15F13N2S3/c1-9(2,3)4-29-6(31)7(32)30(8(29)33)5-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h31-32H,4-5H2,1-3H3
InChIKeyHCTLUJBBKDGRKD-UHFFFAOYSA-N
XLogP7.38
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.47
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2-dimethylpropyl)-4-methylsulfanyl-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-5-sulfanylimidazole-2-thione
CID 163575098
1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorononyl)-4,5-bis(sulfanyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazole-2-thione
CID 158195350
4,5-bis(sulfanyl)-1,3-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)imidazole-2-thione
CID 158195347
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl)-3-propan-2-yl-4,5-bis(sulfanyl)imidazole-2-thione
CID 159943955
bis(1,3-bis(2,2,3,3,4,4,4-heptafluorobutyl)-2-sulfanylideneimidazole-4,5-dithiolate);1,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-sulfanylideneimidazole-4,5-dithiolate;1-(2,2-dimethylpropyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate;nickel;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-(3,3,4,4,5,5,6,6-octafluoroheptyl)-2-sulfanylideneimidazole-4,5-dithiolate
CID 158475834
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-tricosafluoro-13,13-dimethyltetradecane
CID 167303631
6,6',8,8'-tetrakis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3,3'-spirobi[2,4-dithia-3λ4-polona-6,8-diazabicyclo[3.3.0]oct-1(5)-ene]-7,7'-dithione
CID 149369515
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31-trihexacontafluorotritriacontane
CID 175957898
lithium 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane
CID 177498065
ethane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluorotetradecane
CID 142493287
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodo-10-methylundecane
CID 151423454
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N,N-dimethyldecan-1-amine
CID 10051282

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione?
The IUPAC name of 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione (CID 157362272) is 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione is CC(C)(C)Cn1c(S)c(S)n(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1=S.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione?
The InChIKey is HCTLUJBBKDGRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F13N2S3/c1-9(2,3)4-29-6(31)7(32)30(8(29)33)5-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h31-32H,4-5H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione?
1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione has a molecular weight of 566.47 g/mol, XLogP of 7.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4,5-bis(sulfanyl)-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazole-2-thione is sourced from PubChem (CID 157362272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).