ethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline

C27H31NS — CID 145082992

IUPACethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline
SMILESC=C(/C=C\C=C/S)c1cccc(C)c1.CC.Nc1ccccc1-c1ccccc1
InChIInChI=1S/C13H14S.C12H11N.C2H6/c1-11-6-5-8-13(10-11)12(2)7-3-4-9-14;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2/h3-10,14H,2H2,1H3;1-9H,13H2;1-2H3/b7-3-,9-4-;;
InChIKeyGBKRFYOVXFSMGK-ZRTJEQENSA-N
MW401.62 g/mol
LogP7.97
Rot. Bonds4

About ethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline

ethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline (PubChem CID 145082992) has the molecular formula C27H31NS and a molecular weight of 401.62 g/mol. Its IUPAC name is ethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline.

Molecular Properties

Compound Nameethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline
PubChem CID145082992
Molecular FormulaC27H31NS
Molecular Weight401.62 g/mol
Exact Mass401.22
IUPAC Nameethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline
SMILESC=C(/C=C\C=C/S)c1cccc(C)c1.CC.Nc1ccccc1-c1ccccc1
InChIInChI=1S/C13H14S.C12H11N.C2H6/c1-11-6-5-8-13(10-11)12(2)7-3-4-9-14;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2/h3-10,14H,2H2,1H3;1-9H,13H2;1-2H3/b7-3-,9-4-;;
InChIKeyGBKRFYOVXFSMGK-ZRTJEQENSA-N
XLogP7.97
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.62
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 5284347
CID 159962191
CID 159962191
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CID 154563208
2-(4-methyl-2,6-diphenylphenyl)aniline
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2-[3-(2-aminophenyl)phenyl]aniline
CID 69336555
2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol
CID 144645310
2-methyl-3-phenylaniline
CID 10511683
1-(3-methylphenyl)-N-(2-phenylphenyl)ethanimine
CID 101171806
fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline
CID 144557554

Frequently Asked Questions

What is the IUPAC name of ethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline?
The IUPAC name of ethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline (CID 145082992) is ethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline.
What is the SMILES notation for ethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline?
The canonical SMILES for ethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline is C=C(/C=C\C=C/S)c1cccc(C)c1.CC.Nc1ccccc1-c1ccccc1.
What is the InChIKey of ethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline?
The InChIKey is GBKRFYOVXFSMGK-ZRTJEQENSA-N. The full InChI is InChI=1S/C13H14S.C12H11N.C2H6/c1-11-6-5-8-13(10-11)12(2)7-3-4-9-14;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2/h3-10,14H,2H2,1H3;1-9H,13H2;1-2H3/b7-3-,9-4-;;.
What are the key properties of ethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline?
ethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline has a molecular weight of 401.62 g/mol, XLogP of 7.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline is sourced from PubChem (CID 145082992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).