4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde

C16H16F3N3S — CID 137247897

IUPAC4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde
SMILESCNC1C=CNC(C=S)=C1/C=N/Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3S/c1-20-14-5-6-22-15(10-23)13(14)9-21-8-11-3-2-4-12(7-11)16(17,18)19/h2-7,9-10,14,20,22H,8H2,1H3/b21-9+
InChIKeyKRWYDBBGSCWKQJ-ZVBGSRNCSA-N
MW339.39 g/mol
LogP3.23
Rot. Bonds5

About 4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde

4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde (PubChem CID 137247897) has the molecular formula C16H16F3N3S and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde.

Molecular Properties

Compound Name4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde
PubChem CID137247897
Molecular FormulaC16H16F3N3S
Molecular Weight339.39 g/mol
Exact Mass339.10
IUPAC Name4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde
SMILESCNC1C=CNC(C=S)=C1/C=N/Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3S/c1-20-14-5-6-22-15(10-23)13(14)9-21-8-11-3-2-4-12(7-11)16(17,18)19/h2-7,9-10,14,20,22H,8H2,1H3/b21-9+
InChIKeyKRWYDBBGSCWKQJ-ZVBGSRNCSA-N
XLogP3.23
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine
CID 88998043
3-[[4-(3,3-Difluorobutyl)phenyl]methyliminomethyl]-2-prop-1-en-2-yl-1,4-dihydropyridin-4-amine
CID 137247826
3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine
CID 137247932
2-[Cyclopropylidene(ethylamino)methyl]-3-[[3-[difluoro(phosphanyl)methyl]phenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine
CID 137247934
3-[[4-(3-fluorobutyl)-3,5-dimethylphenyl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine
CID 137247966
2-(1-Aminoethenyl)-3-[[4-(3,3-difluorobutyl)-3-methylphenyl]methyliminomethyl]-1,4-dihydropyridin-4-amine
CID 137247969
(3E,5Z,7Z)-5-(fluoromethyl)-7-methyl-N-[1-[3-[2-[[(Z)-prop-1-enyl]iminomethyl]prop-2-enyl]phenyl]ethyl]deca-1,3,5,7,9-pentaen-2-amine
CID 142901972
4-(2,3-dihydropyridin-5-yl)-N-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-2,3-dihydro-1,3-thiazol-2-amine
CID 143328587
ethane;N-methyl-4-[[3-[[[(E)-2-(trifluoromethyl)hex-2-en-5-ynylidene]amino]methyl]phenyl]methylidene]cyclohexan-1-amine;(2Z)-1,1,1-trifluoro-3-methanimidoylpenta-2,4-dien-2-amine
CID 145548667
3-[(Z)-2-amino-2-[3-(trifluoromethyl)phenyl]ethenyl]iminopent-4-en-2-amine
CID 148129779
(Z)-3-imino-2-[3-[1-(methylamino)ethenyl]-5-(trifluoromethyl)phenyl]prop-1-en-1-amine
CID 166970739
(E)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-1-methyliminopent-2-en-3-amine
CID 169683264

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde?
The IUPAC name of 4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde (CID 137247897) is 4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde.
What is the SMILES notation for 4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde?
The canonical SMILES for 4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde is CNC1C=CNC(C=S)=C1/C=N/Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde?
The InChIKey is KRWYDBBGSCWKQJ-ZVBGSRNCSA-N. The full InChI is InChI=1S/C16H16F3N3S/c1-20-14-5-6-22-15(10-23)13(14)9-21-8-11-3-2-4-12(7-11)16(17,18)19/h2-7,9-10,14,20,22H,8H2,1H3/b21-9+.
What are the key properties of 4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde?
4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde has a molecular weight of 339.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]methyliminomethyl]-1,4-dihydropyridine-2-carbothialdehyde is sourced from PubChem (CID 137247897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).