3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine

C18H20N2S2 — CID 23850785

IUPAC3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCCCC(C)n1c(-c2cccs2)cs/c1=N\c1ccccc1
InChIInChI=1S/C18H20N2S2/c1-3-8-14(2)20-16(17-11-7-12-21-17)13-22-18(20)19-15-9-5-4-6-10-15/h4-7,9-14H,3,8H2,1-2H3/b19-18-
InChIKeyMUKKKWLJZFHSNN-HNENSFHCSA-N
MW328.51 g/mol
LogP5.87
Rot. Bonds5

About 3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine

3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 23850785) has the molecular formula C18H20N2S2 and a molecular weight of 328.51 g/mol. Its IUPAC name is 3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine
PubChem CID23850785
Molecular FormulaC18H20N2S2
Molecular Weight328.51 g/mol
Exact Mass328.11
IUPAC Name3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCCCC(C)n1c(-c2cccs2)cs/c1=N\c1ccccc1
InChIInChI=1S/C18H20N2S2/c1-3-8-14(2)20-16(17-11-7-12-21-17)13-22-18(20)19-15-9-5-4-6-10-15/h4-7,9-14H,3,8H2,1-2H3/b19-18-
InChIKeyMUKKKWLJZFHSNN-HNENSFHCSA-N
XLogP5.87
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.51
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine?
The IUPAC name of 3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 23850785) is 3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for 3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine is CCCC(C)n1c(-c2cccs2)cs/c1=N\c1ccccc1.
What is the InChIKey of 3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine?
The InChIKey is MUKKKWLJZFHSNN-HNENSFHCSA-N. The full InChI is InChI=1S/C18H20N2S2/c1-3-8-14(2)20-16(17-11-7-12-21-17)13-22-18(20)19-15-9-5-4-6-10-15/h4-7,9-14H,3,8H2,1-2H3/b19-18-.
What are the key properties of 3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine?
3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 328.51 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-2-yl-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23850785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).