N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline

C19H19NS — CID 142288437

IUPACN-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline
SMILESC=C/C=C(Nc1ccccc1)\C(=C/C)Sc1ccccc1
InChIInChI=1S/C19H19NS/c1-3-11-18(20-16-12-7-5-8-13-16)19(4-2)21-17-14-9-6-10-15-17/h3-15,20H,1H2,2H3/b18-11+,19-4+
InChIKeyDYUAQCCCGYNNGV-COPCCKFCSA-N
MW293.44 g/mol
LogP5.86
Rot. Bonds6

About N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline

N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline (PubChem CID 142288437) has the molecular formula C19H19NS and a molecular weight of 293.44 g/mol. Its IUPAC name is N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline.

Molecular Properties

Compound NameN-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline
PubChem CID142288437
Molecular FormulaC19H19NS
Molecular Weight293.44 g/mol
Exact Mass293.12
IUPAC NameN-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline
SMILESC=C/C=C(Nc1ccccc1)\C(=C/C)Sc1ccccc1
InChIInChI=1S/C19H19NS/c1-3-11-18(20-16-12-7-5-8-13-16)19(4-2)21-17-14-9-6-10-15-17/h3-15,20H,1H2,2H3/b18-11+,19-4+
InChIKeyDYUAQCCCGYNNGV-COPCCKFCSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.44
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid
CID 145172295
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol
CID 145144491
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene
CID 144677177
(E)-N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enamide
CID 67544076
ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine
CID 142464994
penta-1,3-dien-3-ylsulfanylbenzene
CID 74034307
ethane;N-[(3E)-penta-1,3-dien-3-yl]aniline
CID 143322906
[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene
CID 167148122
1-N'-[(2E)-penta-2,4-dien-2-yl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 175630260
N-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline
CID 170309596
(2Z,4Z)-5-hydroxy-6-methoxy-6-oxo-2-phenylsulfanylhexa-2,4-dienoic acid
CID 88607719
2-methylsulfanyl-N-phenyl-3-phenylsulfanylprop-2-enamide
CID 67544937

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline?
The IUPAC name of N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline (CID 142288437) is N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline.
What is the SMILES notation for N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline?
The canonical SMILES for N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline is C=C/C=C(Nc1ccccc1)\C(=C/C)Sc1ccccc1.
What is the InChIKey of N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline?
The InChIKey is DYUAQCCCGYNNGV-COPCCKFCSA-N. The full InChI is InChI=1S/C19H19NS/c1-3-11-18(20-16-12-7-5-8-13-16)19(4-2)21-17-14-9-6-10-15-17/h3-15,20H,1H2,2H3/b18-11+,19-4+.
What are the key properties of N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline?
N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline has a molecular weight of 293.44 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline is sourced from PubChem (CID 142288437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).