5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine

C22H29FN4O2S — CID 143334282

IUPAC5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine
SMILESC=Cc1c(N=C)c(O)c(C=O)c(C)c1N(C)SN(C)C.CNCc1ccc(F)cc1
InChIInChI=1S/C14H19N3O2S.C8H10FN/c1-7-10-12(15-3)14(19)11(8-18)9(2)13(10)17(6)20-16(4)5;1-10-6-7-2-4-8(9)5-3-7/h7-8,19H,1,3H2,2,4-6H3;2-5,10H,6H2,1H3
InChIKeyULWXBNHJXZRGBP-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.59
Rot. Bonds8

About 5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine

5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine (PubChem CID 143334282) has the molecular formula C22H29FN4O2S and a molecular weight of 432.57 g/mol. Its IUPAC name is 5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine
PubChem CID143334282
Molecular FormulaC22H29FN4O2S
Molecular Weight432.57 g/mol
Exact Mass432.20
IUPAC Name5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine
SMILESC=Cc1c(N=C)c(O)c(C=O)c(C)c1N(C)SN(C)C.CNCc1ccc(F)cc1
InChIInChI=1S/C14H19N3O2S.C8H10FN/c1-7-10-12(15-3)14(19)11(8-18)9(2)13(10)17(6)20-16(4)5;1-10-6-7-2-4-8(9)5-3-7/h7-8,19H,1,3H2,2,4-6H3;2-5,10H,6H2,1H3
InChIKeyULWXBNHJXZRGBP-UHFFFAOYSA-N
XLogP4.59
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(7-formyl-8-hydroxy-6-methylquinolin-5-yl)-N-methylcarbamate;1-(4-fluorophenyl)-N-methylmethanamine
CID 143334312
4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 161114724
5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione
CID 143334251
N-[(4-fluorophenyl)methyl]ethanamine
CID 4716481
2-(4-fluorophenyl)acetaldehyde;propane
CID 142055613
ethane;2-[[ethenyl(1-oxopropan-2-yl)amino]-methylamino]-N-[2-[2-(4-fluorophenyl)ethyl-methylamino]ethyl]acetamide;1-(4-fluorophenyl)-N-methylmethanamine;(2Z,4Z)-4-methylhepta-2,4-diene
CID 142956295
N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 104552576
N,N-diethyl-2-[(4-fluorophenyl)methylamino]acetamide
CID 28581599
3-[(4-fluorophenyl)methylamino]-N,N-dimethylpropanamide
CID 60926375
N-[4-[(4-fluorophenyl)methylamino]phenyl]ethanesulfonamide
CID 60932275
4-(ethylaminomethyl)benzaldehyde
CID 87956656
6-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxoethyl)quinoline-7-carbaldehyde
CID 143584176

Frequently Asked Questions

What is the IUPAC name of 5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine?
The IUPAC name of 5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine (CID 143334282) is 5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for 5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine is C=Cc1c(N=C)c(O)c(C=O)c(C)c1N(C)SN(C)C.CNCc1ccc(F)cc1.
What is the InChIKey of 5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine?
The InChIKey is ULWXBNHJXZRGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S.C8H10FN/c1-7-10-12(15-3)14(19)11(8-18)9(2)13(10)17(6)20-16(4)5;1-10-6-7-2-4-8(9)5-3-7/h7-8,19H,1,3H2,2,4-6H3;2-5,10H,6H2,1H3.
What are the key properties of 5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine?
5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine has a molecular weight of 432.57 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 143334282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).