2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal

C28H37N5OS — CID 143463883

IUPAC2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal
SMILESC=C(CC=O)S/C=C\C.[H]/N=C(\C=C\c1cccc(NC(=C)N(C)C)c1)c1cc(NC)c(C)cc1N
InChIInChI=1S/C21H27N5.C7H10OS/c1-14-11-20(23)18(13-21(14)24-3)19(22)10-9-16-7-6-8-17(12-16)25-15(2)26(4)5;1-3-6-9-7(2)4-5-8/h6-13,22,24-25H,2,23H2,1,3-5H3;3,5-6H,2,4H2,1H3/b10-9+,22-19+;6-3-
InChIKeyLAJDHIRXGRGFIX-ACJUWFPQSA-N
MW491.71 g/mol
LogP6.50
Rot. Bonds11

About 2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal

2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal (PubChem CID 143463883) has the molecular formula C28H37N5OS and a molecular weight of 491.71 g/mol. Its IUPAC name is 2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal.

Molecular Properties

Compound Name2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal
PubChem CID143463883
Molecular FormulaC28H37N5OS
Molecular Weight491.71 g/mol
Exact Mass491.27
IUPAC Name2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal
SMILESC=C(CC=O)S/C=C\C.[H]/N=C(\C=C\c1cccc(NC(=C)N(C)C)c1)c1cc(NC)c(C)cc1N
InChIInChI=1S/C21H27N5.C7H10OS/c1-14-11-20(23)18(13-21(14)24-3)19(22)10-9-16-7-6-8-17(12-16)25-15(2)26(4)5;1-3-6-9-7(2)4-5-8/h6-13,22,24-25H,2,23H2,1,3-5H3;3,5-6H,2,4H2,1H3/b10-9+,22-19+;6-3-
InChIKeyLAJDHIRXGRGFIX-ACJUWFPQSA-N
XLogP6.50
TPSA94.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.71
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal?
The IUPAC name of 2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal (CID 143463883) is 2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal.
What is the SMILES notation for 2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal?
The canonical SMILES for 2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal is C=C(CC=O)S/C=C\C.[H]/N=C(\C=C\c1cccc(NC(=C)N(C)C)c1)c1cc(NC)c(C)cc1N.
What is the InChIKey of 2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal?
The InChIKey is LAJDHIRXGRGFIX-ACJUWFPQSA-N. The full InChI is InChI=1S/C21H27N5.C7H10OS/c1-14-11-20(23)18(13-21(14)24-3)19(22)10-9-16-7-6-8-17(12-16)25-15(2)26(4)5;1-3-6-9-7(2)4-5-8/h6-13,22,24-25H,2,23H2,1,3-5H3;3,5-6H,2,4H2,1H3/b10-9+,22-19+;6-3-.
What are the key properties of 2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal?
2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal has a molecular weight of 491.71 g/mol, XLogP of 6.50, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[3-[1-(dimethylamino)ethenylamino]phenyl]prop-2-enimidoyl]-4-N,5-dimethylbenzene-1,4-diamine;3-[(Z)-prop-1-enyl]sulfanylbut-3-enal is sourced from PubChem (CID 143463883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).