2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile

C24H21N5S — CID 101124286

IUPAC2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile
SMILESCCN(CCc1ccsc1)c1ccc(/N=N/c2ccc(C=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C24H21N5S/c1-2-29(13-11-20-12-14-30-18-20)24-9-7-23(8-10-24)28-27-22-5-3-19(4-6-22)15-21(16-25)17-26/h3-10,12,14-15,18H,2,11,13H2,1H3/b28-27+
InChIKeyURTVZHVMQNTLDE-BYYHNAKLSA-N
MW411.53 g/mol
LogP6.66
Rot. Bonds8

About 2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile

2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile (PubChem CID 101124286) has the molecular formula C24H21N5S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile
PubChem CID101124286
Molecular FormulaC24H21N5S
Molecular Weight411.53 g/mol
Exact Mass411.15
IUPAC Name2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile
SMILESCCN(CCc1ccsc1)c1ccc(/N=N/c2ccc(C=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C24H21N5S/c1-2-29(13-11-20-12-14-30-18-20)24-9-7-23(8-10-24)28-27-22-5-3-19(4-6-22)15-21(16-25)17-26/h3-10,12,14-15,18H,2,11,13H2,1H3/b28-27+
InChIKeyURTVZHVMQNTLDE-BYYHNAKLSA-N
XLogP6.66
TPSA75.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 101222672
2-[3-[4-(diethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 71442310
2-[[4-[2-(4-cyclohexylphenoxy)ethyl-ethylamino]phenyl]methylidene]propanedinitrile
CID 14473862
2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile
CID 88573694
2-[[4-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]phenyl]methylidene]propanedinitrile
CID 101016093
2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile
CID 78055991
3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile
CID 22956806
(Z)-3-[4-(diethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 91740452
N,N-diethyl-4-[[4-(methylideneamino)phenyl]diazenyl]aniline
CID 140607759
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
CID 3535833
2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile
CID 24813706

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile (CID 101124286) is 2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile is CCN(CCc1ccsc1)c1ccc(/N=N/c2ccc(C=C(C#N)C#N)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile?
The InChIKey is URTVZHVMQNTLDE-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H21N5S/c1-2-29(13-11-20-12-14-30-18-20)24-9-7-23(8-10-24)28-27-22-5-3-19(4-6-22)15-21(16-25)17-26/h3-10,12,14-15,18H,2,11,13H2,1H3/b28-27+.
What are the key properties of 2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile?
2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile has a molecular weight of 411.53 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 101124286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).