4-[[4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2,5-dimethylbenzonitrile

C20H29N3S — CID 18316163

IUPAC4-[[4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2,5-dimethylbenzonitrile
SMILESCCCCC1CS/C(=N\c2cc(C)c(C#N)cc2C)N1CC(C)C
InChIInChI=1S/C20H29N3S/c1-6-7-8-18-13-24-20(23(18)12-14(2)3)22-19-10-15(4)17(11-21)9-16(19)5/h9-10,14,18H,6-8,12-13H2,1-5H3/b22-20-
InChIKeyHIIOXDRXGCHMCA-XDOYNYLZSA-N
MW343.54 g/mol
LogP5.43
Rot. Bonds6

About 4-[[4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2,5-dimethylbenzonitrile

4-[[4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2,5-dimethylbenzonitrile (PubChem CID 18316163) has the molecular formula C20H29N3S and a molecular weight of 343.54 g/mol. Its IUPAC name is 4-[[4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2,5-dimethylbenzonitrile
PubChem CID18316163
Molecular FormulaC20H29N3S
Molecular Weight343.54 g/mol
Exact Mass343.21
IUPAC Name4-[[4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2,5-dimethylbenzonitrile
SMILESCCCCC1CS/C(=N\c2cc(C)c(C#N)cc2C)N1CC(C)C
InChIInChI=1S/C20H29N3S/c1-6-7-8-18-13-24-20(23(18)12-14(2)3)22-19-10-15(4)17(11-21)9-16(19)5/h9-10,14,18H,6-8,12-13H2,1-5H3/b22-20-
InChIKeyHIIOXDRXGCHMCA-XDOYNYLZSA-N
XLogP5.43
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.54
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2,5-dimethylbenzonitrile?
The IUPAC name of 4-[[4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2,5-dimethylbenzonitrile (CID 18316163) is 4-[[4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2,5-dimethylbenzonitrile is CCCCC1CS/C(=N\c2cc(C)c(C#N)cc2C)N1CC(C)C.
What is the InChIKey of 4-[[4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2,5-dimethylbenzonitrile?
The InChIKey is HIIOXDRXGCHMCA-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H29N3S/c1-6-7-8-18-13-24-20(23(18)12-14(2)3)22-19-10-15(4)17(11-21)9-16(19)5/h9-10,14,18H,6-8,12-13H2,1-5H3/b22-20-.
What are the key properties of 4-[[4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2,5-dimethylbenzonitrile?
4-[[4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2,5-dimethylbenzonitrile has a molecular weight of 343.54 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-2,5-dimethylbenzonitrile is sourced from PubChem (CID 18316163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).