2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile

C19H24N4S3 — CID 163557007

IUPAC2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
SMILESC/C=C(/c1cc(-c2nccs2)nc(SCSCCCC)c1C#N)N(C)C
InChIInChI=1S/C19H24N4S3/c1-5-7-9-24-13-26-18-15(12-20)14(17(6-2)23(3)4)11-16(22-18)19-21-8-10-25-19/h6,8,10-11H,5,7,9,13H2,1-4H3/b17-6-
InChIKeyFNXWBRSCWPJVAW-FMQZQXMHSA-N
MW404.63 g/mol
LogP5.58
Rot. Bonds9

About 2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile

2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile (PubChem CID 163557007) has the molecular formula C19H24N4S3 and a molecular weight of 404.63 g/mol. Its IUPAC name is 2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
PubChem CID163557007
Molecular FormulaC19H24N4S3
Molecular Weight404.63 g/mol
Exact Mass404.12
IUPAC Name2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
SMILESC/C=C(/c1cc(-c2nccs2)nc(SCSCCCC)c1C#N)N(C)C
InChIInChI=1S/C19H24N4S3/c1-5-7-9-24-13-26-18-15(12-20)14(17(6-2)23(3)4)11-16(22-18)19-21-8-10-25-19/h6,8,10-11H,5,7,9,13H2,1-4H3/b17-6-
InChIKeyFNXWBRSCWPJVAW-FMQZQXMHSA-N
XLogP5.58
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.63
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile (CID 163557007) is 2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile is C/C=C(/c1cc(-c2nccs2)nc(SCSCCCC)c1C#N)N(C)C.
What is the InChIKey of 2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The InChIKey is FNXWBRSCWPJVAW-FMQZQXMHSA-N. The full InChI is InChI=1S/C19H24N4S3/c1-5-7-9-24-13-26-18-15(12-20)14(17(6-2)23(3)4)11-16(22-18)19-21-8-10-25-19/h6,8,10-11H,5,7,9,13H2,1-4H3/b17-6-.
What are the key properties of 2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile has a molecular weight of 404.63 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethylsulfanyl)-4-[(Z)-1-(dimethylamino)prop-1-enyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 163557007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).