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

C20H29N3S — CID 57072426

IUPAC4-[[(4S)-4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile
SMILESCCCC[C@H]1CS/C(=N\c2ccc(C#N)cc2CC)N1CC(C)C
InChIInChI=1S/C20H29N3S/c1-5-7-8-18-14-24-20(23(18)13-15(3)4)22-19-10-9-16(12-21)11-17(19)6-2/h9-11,15,18H,5-8,13-14H2,1-4H3/b22-20-/t18-/m0/s1
InChIKeyRMJMFWBTHPKAQJ-BKBKCADHSA-N
MW343.54 g/mol
LogP5.37
Rot. Bonds7

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

4-[[(4S)-4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile (PubChem CID 57072426) has the molecular formula C20H29N3S and a molecular weight of 343.54 g/mol. Its IUPAC name is 4-[[(4S)-4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile.

Molecular Properties

Compound Name4-[[(4S)-4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile
PubChem CID57072426
Molecular FormulaC20H29N3S
Molecular Weight343.54 g/mol
Exact Mass343.21
IUPAC Name4-[[(4S)-4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile
SMILESCCCC[C@H]1CS/C(=N\c2ccc(C#N)cc2CC)N1CC(C)C
InChIInChI=1S/C20H29N3S/c1-5-7-8-18-14-24-20(23(18)13-15(3)4)22-19-10-9-16(12-21)11-17(19)6-2/h9-11,15,18H,5-8,13-14H2,1-4H3/b22-20-/t18-/m0/s1
InChIKeyRMJMFWBTHPKAQJ-BKBKCADHSA-N
XLogP5.37
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.54
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile
CID 142007050
4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile
CID 142007031
4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile
CID 59113183
4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid
CID 57222223
4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 90703429
(4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine
CID 59113175
4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile
CID 59113046
3-ethyl-4-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]benzonitrile
CID 18316364
4-[(3-cyclopentyl-1-thia-3-azaspiro[4.4]nonan-2-ylidene)amino]-3-propylbenzonitrile
CID 18316207
(4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[5-(2-methylpropyl)-1H-imidazol-2-yl]methyl]-1,3-thiazolidin-2-imine
CID 57162667
2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 114754151
3-chloro-4-[[6-(2-methylpropyl)-6-azatetracyclo[6.3.1.03,10.05,10]dodecan-7-ylidene]amino]benzonitrile
CID 148626137

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile?
The IUPAC name of 4-[[(4S)-4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile (CID 57072426) is 4-[[(4S)-4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile.
What is the SMILES notation for 4-[[(4S)-4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile?
The canonical SMILES for 4-[[(4S)-4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile is CCCC[C@H]1CS/C(=N\c2ccc(C#N)cc2CC)N1CC(C)C.
What is the InChIKey of 4-[[(4S)-4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile?
The InChIKey is RMJMFWBTHPKAQJ-BKBKCADHSA-N. The full InChI is InChI=1S/C20H29N3S/c1-5-7-8-18-14-24-20(23(18)13-15(3)4)22-19-10-9-16(12-21)11-17(19)6-2/h9-11,15,18H,5-8,13-14H2,1-4H3/b22-20-/t18-/m0/s1.
What are the key properties of 4-[[(4S)-4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile?
4-[[(4S)-4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile has a molecular weight of 343.54 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-butyl-3-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile is sourced from PubChem (CID 57072426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).