4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile

C16H18F3N3S — CID 59113153

IUPAC4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile
SMILESCC(C)C[C@H]1CS/C(=N\c2ccc(C#N)cc2C(F)(F)F)N1C
InChIInChI=1S/C16H18F3N3S/c1-10(2)6-12-9-23-15(22(12)3)21-14-5-4-11(8-20)7-13(14)16(17,18)19/h4-5,7,10,12H,6,9H2,1-3H3/b21-15-/t12-/m0/s1
InChIKeySAIVWUKVVPNOFG-OBZJLHOISA-N
MW341.40 g/mol
LogP4.66
Rot. Bonds3

About 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile

4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile (PubChem CID 59113153) has the molecular formula C16H18F3N3S and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile
PubChem CID59113153
Molecular FormulaC16H18F3N3S
Molecular Weight341.40 g/mol
Exact Mass341.12
IUPAC Name4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile
SMILESCC(C)C[C@H]1CS/C(=N\c2ccc(C#N)cc2C(F)(F)F)N1C
InChIInChI=1S/C16H18F3N3S/c1-10(2)6-12-9-23-15(22(12)3)21-14-5-4-11(8-20)7-13(14)16(17,18)19/h4-5,7,10,12H,6,9H2,1-3H3/b21-15-/t12-/m0/s1
InChIKeySAIVWUKVVPNOFG-OBZJLHOISA-N
XLogP4.66
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.66
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-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile (CID 59113153) is 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile is CC(C)C[C@H]1CS/C(=N\c2ccc(C#N)cc2C(F)(F)F)N1C.
What is the InChIKey of 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is SAIVWUKVVPNOFG-OBZJLHOISA-N. The full InChI is InChI=1S/C16H18F3N3S/c1-10(2)6-12-9-23-15(22(12)3)21-14-5-4-11(8-20)7-13(14)16(17,18)19/h4-5,7,10,12H,6,9H2,1-3H3/b21-15-/t12-/m0/s1.
What are the key properties of 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile?
4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 341.40 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-3-methyl-4-(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59113153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).