3-methyl-5-[2-[2-methyl-4-[methyl(propyl)amino]phenyl]hydrazinyl]thiophene-2,4-dicarbonitrile

C18H21N5S — CID 145233582

IUPAC3-methyl-5-[2-[2-methyl-4-[methyl(propyl)amino]phenyl]hydrazinyl]thiophene-2,4-dicarbonitrile
SMILESCCCN(C)c1ccc(NNc2sc(C#N)c(C)c2C#N)c(C)c1
InChIInChI=1S/C18H21N5S/c1-5-8-23(4)14-6-7-16(12(2)9-14)21-22-18-15(10-19)13(3)17(11-20)24-18/h6-7,9,21-22H,5,8H2,1-4H3
InChIKeySJOHKIOPUHVXHJ-UHFFFAOYSA-N
MW339.47 g/mol
LogP4.39
Rot. Bonds6

About 3-methyl-5-[2-[2-methyl-4-[methyl(propyl)amino]phenyl]hydrazinyl]thiophene-2,4-dicarbonitrile

3-methyl-5-[2-[2-methyl-4-[methyl(propyl)amino]phenyl]hydrazinyl]thiophene-2,4-dicarbonitrile (PubChem CID 145233582) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is 3-methyl-5-[2-[2-methyl-4-[methyl(propyl)amino]phenyl]hydrazinyl]thiophene-2,4-dicarbonitrile.

Molecular Properties

Compound Name3-methyl-5-[2-[2-methyl-4-[methyl(propyl)amino]phenyl]hydrazinyl]thiophene-2,4-dicarbonitrile
PubChem CID145233582
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC Name3-methyl-5-[2-[2-methyl-4-[methyl(propyl)amino]phenyl]hydrazinyl]thiophene-2,4-dicarbonitrile
SMILESCCCN(C)c1ccc(NNc2sc(C#N)c(C)c2C#N)c(C)c1
InChIInChI=1S/C18H21N5S/c1-5-8-23(4)14-6-7-16(12(2)9-14)21-22-18-15(10-19)13(3)17(11-20)24-18/h6-7,9,21-22H,5,8H2,1-4H3
InChIKeySJOHKIOPUHVXHJ-UHFFFAOYSA-N
XLogP4.39
TPSA74.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile
CID 160775583
4-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]butyl-triethylazanium
CID 118088169
5-[[4-[hexyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile
CID 147985048
1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile
CID 144922880
[3-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-2-hydroxypropyl]-ethyl-dimethylazanium
CID 118198118
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
N,4-dimethyl-N-propylaniline
CID 14671247
3-methyl-5-[[2-methyl-4-(methylamino)phenyl]diazenyl]thiophene-2,4-dicarbonitrile
CID 126512718
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
CID 81282010
2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 81281823
N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 43281892
2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate
CID 89282988

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-[2-methyl-4-[methyl(propyl)amino]phenyl]hydrazinyl]thiophene-2,4-dicarbonitrile?
The IUPAC name of 3-methyl-5-[2-[2-methyl-4-[methyl(propyl)amino]phenyl]hydrazinyl]thiophene-2,4-dicarbonitrile (CID 145233582) is 3-methyl-5-[2-[2-methyl-4-[methyl(propyl)amino]phenyl]hydrazinyl]thiophene-2,4-dicarbonitrile.
What is the SMILES notation for 3-methyl-5-[2-[2-methyl-4-[methyl(propyl)amino]phenyl]hydrazinyl]thiophene-2,4-dicarbonitrile?
The canonical SMILES for 3-methyl-5-[2-[2-methyl-4-[methyl(propyl)amino]phenyl]hydrazinyl]thiophene-2,4-dicarbonitrile is CCCN(C)c1ccc(NNc2sc(C#N)c(C)c2C#N)c(C)c1.
What is the InChIKey of 3-methyl-5-[2-[2-methyl-4-[methyl(propyl)amino]phenyl]hydrazinyl]thiophene-2,4-dicarbonitrile?
The InChIKey is SJOHKIOPUHVXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S/c1-5-8-23(4)14-6-7-16(12(2)9-14)21-22-18-15(10-19)13(3)17(11-20)24-18/h6-7,9,21-22H,5,8H2,1-4H3.
What are the key properties of 3-methyl-5-[2-[2-methyl-4-[methyl(propyl)amino]phenyl]hydrazinyl]thiophene-2,4-dicarbonitrile?
3-methyl-5-[2-[2-methyl-4-[methyl(propyl)amino]phenyl]hydrazinyl]thiophene-2,4-dicarbonitrile has a molecular weight of 339.47 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-[2-methyl-4-[methyl(propyl)amino]phenyl]hydrazinyl]thiophene-2,4-dicarbonitrile is sourced from PubChem (CID 145233582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).