4-[[3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile

C20H29N3S — CID 18316359

IUPAC4-[[3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile
SMILESCCc1cc(C#N)ccc1/N=C1\SCC(CC(C)C)N1CC(C)C
InChIInChI=1S/C20H29N3S/c1-6-17-10-16(11-21)7-8-19(17)22-20-23(12-15(4)5)18(13-24-20)9-14(2)3/h7-8,10,14-15,18H,6,9,12-13H2,1-5H3/b22-20-
InChIKeyMNCAGRIBBFUFKN-XDOYNYLZSA-N
MW343.54 g/mol
LogP5.23
Rot. Bonds6

About 4-[[3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile

4-[[3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile (PubChem CID 18316359) has the molecular formula C20H29N3S and a molecular weight of 343.54 g/mol. Its IUPAC name is 4-[[3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile.

Molecular Properties

Compound Name4-[[3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile
PubChem CID18316359
Molecular FormulaC20H29N3S
Molecular Weight343.54 g/mol
Exact Mass343.21
IUPAC Name4-[[3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile
SMILESCCc1cc(C#N)ccc1/N=C1\SCC(CC(C)C)N1CC(C)C
InChIInChI=1S/C20H29N3S/c1-6-17-10-16(11-21)7-8-19(17)22-20-23(12-15(4)5)18(13-24-20)9-14(2)3/h7-8,10,14-15,18H,6,9,12-13H2,1-5H3/b22-20-
InChIKeyMNCAGRIBBFUFKN-XDOYNYLZSA-N
XLogP5.23
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 ≤ 55.23
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-[[3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile?
The IUPAC name of 4-[[3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile (CID 18316359) is 4-[[3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile.
What is the SMILES notation for 4-[[3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile?
The canonical SMILES for 4-[[3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile is CCc1cc(C#N)ccc1/N=C1\SCC(CC(C)C)N1CC(C)C.
What is the InChIKey of 4-[[3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile?
The InChIKey is MNCAGRIBBFUFKN-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H29N3S/c1-6-17-10-16(11-21)7-8-19(17)22-20-23(12-15(4)5)18(13-24-20)9-14(2)3/h7-8,10,14-15,18H,6,9,12-13H2,1-5H3/b22-20-.
What are the key properties of 4-[[3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile?
4-[[3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile has a molecular weight of 343.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile is sourced from PubChem (CID 18316359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).