3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine

C19H22N2OS — CID 23829109

IUPAC3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine
SMILESCCCCn1c(-c2ccco2)cs/c1=N\c1ccc(C)c(C)c1
InChIInChI=1S/C19H22N2OS/c1-4-5-10-21-17(18-7-6-11-22-18)13-23-19(21)20-16-9-8-14(2)15(3)12-16/h6-9,11-13H,4-5,10H2,1-3H3/b20-19-
InChIKeyBWRXKPPZUZXMST-VXPUYCOJSA-N
MW326.47 g/mol
LogP5.46
Rot. Bonds5

About 3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine

3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine (PubChem CID 23829109) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine
PubChem CID23829109
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine
SMILESCCCCn1c(-c2ccco2)cs/c1=N\c1ccc(C)c(C)c1
InChIInChI=1S/C19H22N2OS/c1-4-5-10-21-17(18-7-6-11-22-18)13-23-19(21)20-16-9-8-14(2)15(3)12-16/h6-9,11-13H,4-5,10H2,1-3H3/b20-19-
InChIKeyBWRXKPPZUZXMST-VXPUYCOJSA-N
XLogP5.46
TPSA30.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.47
LogP ≤ 55.46
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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Related Compounds

3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 23961566
N-(3,5-dimethylphenyl)-4-(furan-2-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 23799456
N-(3,4-dimethylphenyl)-3-ethyl-4-phenyl-1,3-thiazol-2-imine
CID 584019
3-butyl-N-(3-methoxyphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23735643
N-(2,6-diethylphenyl)-4-(furan-2-yl)-3-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 23790036
3-butyl-N-(4-fluorophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23762274
3-hexyl-N-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-imine
CID 18813168
N-(4-methoxyphenyl)-3-pentyl-4-phenyl-1,3-thiazol-2-imine
CID 18812697
3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 3479785
4-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-ethyl-1,3-thiazol-2-imine
CID 1037728
4-(4-fluorophenyl)-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 3736483
4-(furan-2-yl)-N-(4-methoxyphenyl)-3-(3-methylbutylideneamino)-1,3-thiazol-2-imine
CID 23794866

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine?
The IUPAC name of 3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine (CID 23829109) is 3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine is CCCCn1c(-c2ccco2)cs/c1=N\c1ccc(C)c(C)c1.
What is the InChIKey of 3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine?
The InChIKey is BWRXKPPZUZXMST-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-4-5-10-21-17(18-7-6-11-22-18)13-23-19(21)20-16-9-8-14(2)15(3)12-16/h6-9,11-13H,4-5,10H2,1-3H3/b20-19-.
What are the key properties of 3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine?
3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine has a molecular weight of 326.47 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23829109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).