2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine

C12H19F4N3S3 — CID 123482047

IUPAC2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine
SMILESFC1C=C/C(=N/CCNSCCCSNSC(F)(F)F)CC1
InChIInChI=1S/C12H19F4N3S3/c13-10-2-4-11(5-3-10)17-6-7-18-20-8-1-9-21-19-22-12(14,15)16/h2,4,10,18-19H,1,3,5-9H2/b17-11-
InChIKeyVRXSKBIWVNRLCW-BOPFTXTBSA-N
MW377.50 g/mol
LogP4.15
Rot. Bonds10

About 2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine

2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine (PubChem CID 123482047) has the molecular formula C12H19F4N3S3 and a molecular weight of 377.50 g/mol. Its IUPAC name is 2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine
PubChem CID123482047
Molecular FormulaC12H19F4N3S3
Molecular Weight377.50 g/mol
Exact Mass377.07
IUPAC Name2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine
SMILESFC1C=C/C(=N/CCNSCCCSNSC(F)(F)F)CC1
InChIInChI=1S/C12H19F4N3S3/c13-10-2-4-11(5-3-10)17-6-7-18-20-8-1-9-21-19-22-12(14,15)16/h2,4,10,18-19H,1,3,5-9H2/b17-11-
InChIKeyVRXSKBIWVNRLCW-BOPFTXTBSA-N
XLogP4.15
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 54.15
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-(cyclohex-2-en-1-ylideneamino)-N-[4-(trifluoromethylsulfanylamino)sulfanylbutan-2-ylsulfanyl]ethanamine
CID 123926544
2-(cyclohex-2-en-1-ylideneamino)-N-propylsulfanylethanamine
CID 123955694

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine?
The IUPAC name of 2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine (CID 123482047) is 2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine?
The canonical SMILES for 2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine is FC1C=C/C(=N/CCNSCCCSNSC(F)(F)F)CC1.
What is the InChIKey of 2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine?
The InChIKey is VRXSKBIWVNRLCW-BOPFTXTBSA-N. The full InChI is InChI=1S/C12H19F4N3S3/c13-10-2-4-11(5-3-10)17-6-7-18-20-8-1-9-21-19-22-12(14,15)16/h2,4,10,18-19H,1,3,5-9H2/b17-11-.
What are the key properties of 2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine?
2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine has a molecular weight of 377.50 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorocyclohex-2-en-1-ylidene)amino]-N-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanyl]ethanamine is sourced from PubChem (CID 123482047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).