6-[butyl(methyl)amino]-1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile

C22H30N4O2S2 — CID 3348999

IUPAC6-[butyl(methyl)amino]-1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
SMILESCCCCN(C)c1c(C=C2SC(=S)N(CCC(C)C)C2=O)c(C)c(C#N)c(=O)n1C
InChIInChI=1S/C22H30N4O2S2/c1-7-8-10-24(5)19-16(15(4)17(13-23)20(27)25(19)6)12-18-21(28)26(22(29)30-18)11-9-14(2)3/h12,14H,7-11H2,1-6H3
InChIKeyNEPALVPNAKHRPL-UHFFFAOYSA-N
MW446.64 g/mol
LogP4.05
Rot. Bonds8

About 6-[butyl(methyl)amino]-1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile

6-[butyl(methyl)amino]-1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 3348999) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 6-[butyl(methyl)amino]-1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[butyl(methyl)amino]-1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
PubChem CID3348999
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC Name6-[butyl(methyl)amino]-1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
SMILESCCCCN(C)c1c(C=C2SC(=S)N(CCC(C)C)C2=O)c(C)c(C#N)c(=O)n1C
InChIInChI=1S/C22H30N4O2S2/c1-7-8-10-24(5)19-16(15(4)17(13-23)20(27)25(19)6)12-18-21(28)26(22(29)30-18)11-9-14(2)3/h12,14H,7-11H2,1-6H3
InChIKeyNEPALVPNAKHRPL-UHFFFAOYSA-N
XLogP4.05
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[butyl(methyl)amino]-5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 3348996
6-[butyl(methyl)amino]-1,4-dimethyl-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 3349889
6-(diethylamino)-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 3346670
6-(diethylamino)-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
CID 3346669
6-(diethylamino)-5-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 3346828
1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 3789740
6-[benzyl(methyl)amino]-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 3347831
5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 3269470
1,4-dimethyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-thiomorpholin-4-ylpyridine-3-carbonitrile
CID 3585806
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 93005177
5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
CID 5264127
5-[[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
CID 5264119

Frequently Asked Questions

What is the IUPAC name of 6-[butyl(methyl)amino]-1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 6-[butyl(methyl)amino]-1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile (CID 3348999) is 6-[butyl(methyl)amino]-1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 6-[butyl(methyl)amino]-1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 6-[butyl(methyl)amino]-1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile is CCCCN(C)c1c(C=C2SC(=S)N(CCC(C)C)C2=O)c(C)c(C#N)c(=O)n1C.
What is the InChIKey of 6-[butyl(methyl)amino]-1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is NEPALVPNAKHRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-7-8-10-24(5)19-16(15(4)17(13-23)20(27)25(19)6)12-18-21(28)26(22(29)30-18)11-9-14(2)3/h12,14H,7-11H2,1-6H3.
What are the key properties of 6-[butyl(methyl)amino]-1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile?
6-[butyl(methyl)amino]-1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 446.64 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl(methyl)amino]-1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3348999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).