N-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine

C20H29F3N2S — CID 89209217

IUPACN-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine
SMILESC/C(=C\C=C(/C)C(F)(F)F)CNCC1C=CC=C(NSC(C)(C)C)C=C1
InChIInChI=1S/C20H29F3N2S/c1-15(9-10-16(2)20(21,22)23)13-24-14-17-7-6-8-18(12-11-17)25-26-19(3,4)5/h6-12,17,24-25H,13-14H2,1-5H3/b15-9+,16-10+
InChIKeyPHYSOJFYQZCNSA-KAVGSWPWSA-N
MW386.53 g/mol
LogP5.69
Rot. Bonds7

About N-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine

N-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine (PubChem CID 89209217) has the molecular formula C20H29F3N2S and a molecular weight of 386.53 g/mol. Its IUPAC name is N-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine
PubChem CID89209217
Molecular FormulaC20H29F3N2S
Molecular Weight386.53 g/mol
Exact Mass386.20
IUPAC NameN-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine
SMILESC/C(=C\C=C(/C)C(F)(F)F)CNCC1C=CC=C(NSC(C)(C)C)C=C1
InChIInChI=1S/C20H29F3N2S/c1-15(9-10-16(2)20(21,22)23)13-24-14-17-7-6-8-18(12-11-17)25-26-19(3,4)5/h6-12,17,24-25H,13-14H2,1-5H3/b15-9+,16-10+
InChIKeyPHYSOJFYQZCNSA-KAVGSWPWSA-N
XLogP5.69
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine with MolForge

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Related Compounds

(3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine
CID 88998201
(E)-2-[(1E)-1-[4-[[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]amino]-2-methylidene-1H-pyrrol-3-ylidene]ethyl]-1,1-difluorobut-2-ene-1-thiol
CID 129132333
N-ethylethanamine;N-ethyl-5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine
CID 144192263
2-[[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-3-yl]amino]ethanethioamide
CID 144523390
(3Z)-2-N-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-5-N-[(3Z)-5-[[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]amino]hexa-1,3,5-trien-2-yl]hexa-1,3,5-triene-2,5-diamine
CID 145210524
(3Z,4E)-3-[(Z)-2,2-difluorohex-4-en-3-ylidene]-N-propylocta-1,4-dien-2-amine
CID 145289231
(1Z,3E)-4-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-1-N,2-dimethylhexa-1,3-diene-1,4-diamine
CID 154979166
3-(2-Methylpropylamino)-1-(trifluoromethyl)cyclohepta-2,4,6-triene-1-thiol
CID 162561853
(2E,3Z)-5-(difluoromethyl)-2-ethylidene-N-[(3E)-penta-1,3-dien-2-yl]hexa-3,5-dien-1-amine
CID 166922309
(E)-1-N-ethenyl-2-N-[(Z)-1-[(6E)-8-methylidene-1,2,3,9-tetrahydroazonin-6-yl]but-1-enyl]-1-N-[(3E,5Z)-2-methyl-4-(trifluoromethyl)octa-3,5-dienyl]prop-1-ene-1,2-diamine
CID 173759232
(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine
CID 143347280
(3Z,6Z)-6-fluoro-2-methyl-N-[(3E)-3-methylpenta-1,3-dien-2-yl]-7-(trifluoromethyl)nona-3,6-dien-1-amine
CID 143682667

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine?
The IUPAC name of N-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine (CID 89209217) is N-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for N-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for N-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine is C/C(=C\C=C(/C)C(F)(F)F)CNCC1C=CC=C(NSC(C)(C)C)C=C1.
What is the InChIKey of N-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine?
The InChIKey is PHYSOJFYQZCNSA-KAVGSWPWSA-N. The full InChI is InChI=1S/C20H29F3N2S/c1-15(9-10-16(2)20(21,22)23)13-24-14-17-7-6-8-18(12-11-17)25-26-19(3,4)5/h6-12,17,24-25H,13-14H2,1-5H3/b15-9+,16-10+.
What are the key properties of N-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine?
N-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine has a molecular weight of 386.53 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-5-[[[(2E,4E)-6,6,6-trifluoro-2,5-dimethylhexa-2,4-dienyl]amino]methyl]cyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 89209217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).