2-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine

C13H22F3N3S3 — CID 123926544

IUPAC2-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine
SMILESCC(CCSNSC(F)(F)F)SNCC/N=C1/C=CCCC1
InChIInChI=1S/C13H22F3N3S3/c1-11(7-10-20-19-22-13(14,15)16)21-18-9-8-17-12-5-3-2-4-6-12/h3,5,11,18-19H,2,4,6-10H2,1H3/b17-12-
InChIKeyAUWDMQSRGMRSRB-ATVHPVEESA-N
MW373.54 g/mol
LogP4.59
Rot. Bonds10

About 2-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine

2-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine (PubChem CID 123926544) has the molecular formula C13H22F3N3S3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 2-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine
PubChem CID123926544
Molecular FormulaC13H22F3N3S3
Molecular Weight373.54 g/mol
Exact Mass373.09
IUPAC Name2-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine
SMILESCC(CCSNSC(F)(F)F)SNCC/N=C1/C=CCCC1
InChIInChI=1S/C13H22F3N3S3/c1-11(7-10-20-19-22-13(14,15)16)21-18-9-8-17-12-5-3-2-4-6-12/h3,5,11,18-19H,2,4,6-10H2,1H3/b17-12-
InChIKeyAUWDMQSRGMRSRB-ATVHPVEESA-N
XLogP4.59
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine
CID 123482047
2-(cyclohex-2-en-1-ylideneamino)-N-methylsulfanylethanamine
CID 123267878
2-(cyclohex-2-en-1-ylideneamino)-N-propylsulfanylethanamine
CID 123955694

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine?
The IUPAC name of 2-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine (CID 123926544) is 2-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine.
What is the SMILES notation for 2-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine?
The canonical SMILES for 2-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine is CC(CCSNSC(F)(F)F)SNCC/N=C1/C=CCCC1.
What is the InChIKey of 2-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine?
The InChIKey is AUWDMQSRGMRSRB-ATVHPVEESA-N. The full InChI is InChI=1S/C13H22F3N3S3/c1-11(7-10-20-19-22-13(14,15)16)21-18-9-8-17-12-5-3-2-4-6-12/h3,5,11,18-19H,2,4,6-10H2,1H3/b17-12-.
What are the key properties of 2-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine?
2-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine has a molecular weight of 373.54 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine is sourced from PubChem (CID 123926544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).