(4S)-N-(4-fluoro-2-methylphenyl)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-imine

C18H27FN2S — CID 57103108

IUPAC(4S)-N-(4-fluoro-2-methylphenyl)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-imine
SMILESCc1cc(F)ccc1/N=C1\SC[C@H](CC(C)C)N1CC(C)C
InChIInChI=1S/C18H27FN2S/c1-12(2)8-16-11-22-18(21(16)10-13(3)4)20-17-7-6-15(19)9-14(17)5/h6-7,9,12-13,16H,8,10-11H2,1-5H3/b20-18-/t16-/m0/s1
InChIKeyZRPVMDHBGRRVNH-MXLIYFDZSA-N
MW322.49 g/mol
LogP5.24
Rot. Bonds5

About (4S)-N-(4-fluoro-2-methylphenyl)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-imine

(4S)-N-(4-fluoro-2-methylphenyl)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-imine (PubChem CID 57103108) has the molecular formula C18H27FN2S and a molecular weight of 322.49 g/mol. Its IUPAC name is (4S)-N-(4-fluoro-2-methylphenyl)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name(4S)-N-(4-fluoro-2-methylphenyl)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-imine
PubChem CID57103108
Molecular FormulaC18H27FN2S
Molecular Weight322.49 g/mol
Exact Mass322.19
IUPAC Name(4S)-N-(4-fluoro-2-methylphenyl)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-imine
SMILESCc1cc(F)ccc1/N=C1\SC[C@H](CC(C)C)N1CC(C)C
InChIInChI=1S/C18H27FN2S/c1-12(2)8-16-11-22-18(21(16)10-13(3)4)20-17-7-6-15(19)9-14(17)5/h6-7,9,12-13,16H,8,10-11H2,1-5H3/b20-18-/t16-/m0/s1
InChIKeyZRPVMDHBGRRVNH-MXLIYFDZSA-N
XLogP5.24
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4S)-N-(4-fluoro-2-methylphenyl)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-imine?
The IUPAC name of (4S)-N-(4-fluoro-2-methylphenyl)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-imine (CID 57103108) is (4S)-N-(4-fluoro-2-methylphenyl)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-imine.
What is the SMILES notation for (4S)-N-(4-fluoro-2-methylphenyl)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-imine?
The canonical SMILES for (4S)-N-(4-fluoro-2-methylphenyl)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-imine is Cc1cc(F)ccc1/N=C1\SC[C@H](CC(C)C)N1CC(C)C.
What is the InChIKey of (4S)-N-(4-fluoro-2-methylphenyl)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-imine?
The InChIKey is ZRPVMDHBGRRVNH-MXLIYFDZSA-N. The full InChI is InChI=1S/C18H27FN2S/c1-12(2)8-16-11-22-18(21(16)10-13(3)4)20-17-7-6-15(19)9-14(17)5/h6-7,9,12-13,16H,8,10-11H2,1-5H3/b20-18-/t16-/m0/s1.
What are the key properties of (4S)-N-(4-fluoro-2-methylphenyl)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-imine?
(4S)-N-(4-fluoro-2-methylphenyl)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-imine has a molecular weight of 322.49 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-fluoro-2-methylphenyl)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 57103108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).