N-[(2-fluoro-5-methylphenyl)methyl]-N-[(E)-[(3E,5Z)-7-methyliminohepta-3,5-dien-2-ylidene]amino]-1-thiophen-2-ylethenamine

C22H24FN3S — CID 129169456

IUPACN-[(2-fluoro-5-methylphenyl)methyl]-N-[(E)-[(3E,5Z)-7-methyliminohepta-3,5-dien-2-ylidene]amino]-1-thiophen-2-ylethenamine
SMILESC=C(c1cccs1)N(Cc1cc(C)ccc1F)/N=C(C)/C=C/C=C\C=N\C
InChIInChI=1S/C22H24FN3S/c1-17-11-12-21(23)20(15-17)16-26(19(3)22-10-8-14-27-22)25-18(2)9-6-5-7-13-24-4/h5-15H,3,16H2,1-2,4H3/b7-5-,9-6+,24-13+,25-18+
InChIKeyVHSVJOHDRLIBPM-QSVOCQNISA-N
MW381.52 g/mol
LogP5.86
Rot. Bonds8

About N-[(2-fluoro-5-methylphenyl)methyl]-N-[(E)-[(3E,5Z)-7-methyliminohepta-3,5-dien-2-ylidene]amino]-1-thiophen-2-ylethenamine

N-[(2-fluoro-5-methylphenyl)methyl]-N-[(E)-[(3E,5Z)-7-methyliminohepta-3,5-dien-2-ylidene]amino]-1-thiophen-2-ylethenamine (PubChem CID 129169456) has the molecular formula C22H24FN3S and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[(2-fluoro-5-methylphenyl)methyl]-N-[(E)-[(3E,5Z)-7-methyliminohepta-3,5-dien-2-ylidene]amino]-1-thiophen-2-ylethenamine.

Molecular Properties

Compound NameN-[(2-fluoro-5-methylphenyl)methyl]-N-[(E)-[(3E,5Z)-7-methyliminohepta-3,5-dien-2-ylidene]amino]-1-thiophen-2-ylethenamine
PubChem CID129169456
Molecular FormulaC22H24FN3S
Molecular Weight381.52 g/mol
Exact Mass381.17
IUPAC NameN-[(2-fluoro-5-methylphenyl)methyl]-N-[(E)-[(3E,5Z)-7-methyliminohepta-3,5-dien-2-ylidene]amino]-1-thiophen-2-ylethenamine
SMILESC=C(c1cccs1)N(Cc1cc(C)ccc1F)/N=C(C)/C=C/C=C\C=N\C
InChIInChI=1S/C22H24FN3S/c1-17-11-12-21(23)20(15-17)16-26(19(3)22-10-8-14-27-22)25-18(2)9-6-5-7-13-24-4/h5-15H,3,16H2,1-2,4H3/b7-5-,9-6+,24-13+,25-18+
InChIKeyVHSVJOHDRLIBPM-QSVOCQNISA-N
XLogP5.86
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-6-(3,4-difluorophenyl)-2-(3-thiophen-2-ylphenyl)-4-(trifluoromethyl)-2H-pyrimidine
CID 141185350
ethane;4-methyl-3-[[(3E,5E)-5-(3-propylphenyl)-3-(trifluoromethyl)hepta-3,5-dien-2-ylidene]amino]-N-(thiophen-2-ylmethyl)penta-1,3-dien-2-amine
CID 143763108
N-[(Z)-2-[amino-[[3-(trifluoromethyl)phenyl]methyl]amino]-1-thiophen-3-ylprop-1-enyl]methanimine
CID 164050035
(Z)-N-ethyl-4-(4-fluorophenyl)-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 7974975
(Z)-4-(2-fluorophenyl)-N-methyl-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 7975246
4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23731771
3-[(2-fluorophenyl)methylideneamino]-N-propan-2-yl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23763271
4-(4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 23819717
4-(2-fluorophenyl)-N-propan-2-yl-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23855257
4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(5-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23855973
4-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine
CID 23857141
4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23885149

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-5-methylphenyl)methyl]-N-[(E)-[(3E,5Z)-7-methyliminohepta-3,5-dien-2-ylidene]amino]-1-thiophen-2-ylethenamine?
The IUPAC name of N-[(2-fluoro-5-methylphenyl)methyl]-N-[(E)-[(3E,5Z)-7-methyliminohepta-3,5-dien-2-ylidene]amino]-1-thiophen-2-ylethenamine (CID 129169456) is N-[(2-fluoro-5-methylphenyl)methyl]-N-[(E)-[(3E,5Z)-7-methyliminohepta-3,5-dien-2-ylidene]amino]-1-thiophen-2-ylethenamine.
What is the SMILES notation for N-[(2-fluoro-5-methylphenyl)methyl]-N-[(E)-[(3E,5Z)-7-methyliminohepta-3,5-dien-2-ylidene]amino]-1-thiophen-2-ylethenamine?
The canonical SMILES for N-[(2-fluoro-5-methylphenyl)methyl]-N-[(E)-[(3E,5Z)-7-methyliminohepta-3,5-dien-2-ylidene]amino]-1-thiophen-2-ylethenamine is C=C(c1cccs1)N(Cc1cc(C)ccc1F)/N=C(C)/C=C/C=C\C=N\C.
What is the InChIKey of N-[(2-fluoro-5-methylphenyl)methyl]-N-[(E)-[(3E,5Z)-7-methyliminohepta-3,5-dien-2-ylidene]amino]-1-thiophen-2-ylethenamine?
The InChIKey is VHSVJOHDRLIBPM-QSVOCQNISA-N. The full InChI is InChI=1S/C22H24FN3S/c1-17-11-12-21(23)20(15-17)16-26(19(3)22-10-8-14-27-22)25-18(2)9-6-5-7-13-24-4/h5-15H,3,16H2,1-2,4H3/b7-5-,9-6+,24-13+,25-18+.
What are the key properties of N-[(2-fluoro-5-methylphenyl)methyl]-N-[(E)-[(3E,5Z)-7-methyliminohepta-3,5-dien-2-ylidene]amino]-1-thiophen-2-ylethenamine?
N-[(2-fluoro-5-methylphenyl)methyl]-N-[(E)-[(3E,5Z)-7-methyliminohepta-3,5-dien-2-ylidene]amino]-1-thiophen-2-ylethenamine has a molecular weight of 381.52 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-5-methylphenyl)methyl]-N-[(E)-[(3E,5Z)-7-methyliminohepta-3,5-dien-2-ylidene]amino]-1-thiophen-2-ylethenamine is sourced from PubChem (CID 129169456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).