butane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline

C23H32N4S — CID 143056529

IUPACbutane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline
SMILESC=C(/C=C(\N=C\C)c1ccc(N)c(SC)c1)NCc1cccnc1.CCCC
InChIInChI=1S/C19H22N4S.C4H10/c1-4-22-18(16-7-8-17(20)19(11-16)24-3)10-14(2)23-13-15-6-5-9-21-12-15;1-3-4-2/h4-12,23H,2,13,20H2,1,3H3;3-4H2,1-2H3/b18-10-,22-4+;
InChIKeyZBLSKOLNUVFTNX-FFBQFLDXSA-N
MW396.60 g/mol
LogP5.93
Rot. Bonds8

About butane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline

butane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline (PubChem CID 143056529) has the molecular formula C23H32N4S and a molecular weight of 396.60 g/mol. Its IUPAC name is butane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline.

Molecular Properties

Compound Namebutane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline
PubChem CID143056529
Molecular FormulaC23H32N4S
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Namebutane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline
SMILESC=C(/C=C(\N=C\C)c1ccc(N)c(SC)c1)NCc1cccnc1.CCCC
InChIInChI=1S/C19H22N4S.C4H10/c1-4-22-18(16-7-8-17(20)19(11-16)24-3)10-14(2)23-13-15-6-5-9-21-12-15;1-3-4-2/h4-12,23H,2,13,20H2,1,3H3;3-4H2,1-2H3/b18-10-,22-4+;
InChIKeyZBLSKOLNUVFTNX-FFBQFLDXSA-N
XLogP5.93
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline?
The IUPAC name of butane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline (CID 143056529) is butane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline.
What is the SMILES notation for butane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline?
The canonical SMILES for butane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline is C=C(/C=C(\N=C\C)c1ccc(N)c(SC)c1)NCc1cccnc1.CCCC.
What is the InChIKey of butane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline?
The InChIKey is ZBLSKOLNUVFTNX-FFBQFLDXSA-N. The full InChI is InChI=1S/C19H22N4S.C4H10/c1-4-22-18(16-7-8-17(20)19(11-16)24-3)10-14(2)23-13-15-6-5-9-21-12-15;1-3-4-2/h4-12,23H,2,13,20H2,1,3H3;3-4H2,1-2H3/b18-10-,22-4+;.
What are the key properties of butane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline?
butane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline has a molecular weight of 396.60 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;4-[(1Z)-1-(ethylideneamino)-3-(pyridin-3-ylmethylamino)buta-1,3-dienyl]-2-methylsulfanylaniline is sourced from PubChem (CID 143056529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).