N-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline

C21H26N4S — CID 87795616

IUPACN-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/C2SC(C)=CN2C)c(C)c1
InChIInChI=1S/C21H26N4S/c1-5-25(15-18-9-7-6-8-10-18)19-11-12-20(16(2)13-19)22-23-21-24(4)14-17(3)26-21/h6-14,21H,5,15H2,1-4H3/b23-22+
InChIKeyQINYSSPGTITAFM-GHVJWSGMSA-N
MW366.53 g/mol
LogP5.93
Rot. Bonds6

About N-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline

N-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline (PubChem CID 87795616) has the molecular formula C21H26N4S and a molecular weight of 366.53 g/mol. Its IUPAC name is N-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline.

Molecular Properties

Compound NameN-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline
PubChem CID87795616
Molecular FormulaC21H26N4S
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC NameN-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/C2SC(C)=CN2C)c(C)c1
InChIInChI=1S/C21H26N4S/c1-5-25(15-18-9-7-6-8-10-18)19-11-12-20(16(2)13-19)22-23-21-24(4)14-17(3)26-21/h6-14,21H,5,15H2,1-4H3/b23-22+
InChIKeyQINYSSPGTITAFM-GHVJWSGMSA-N
XLogP5.93
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate
CID 87611479
N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate
CID 87610535
3-[[N-ethyl-3-methyl-4-[[2-(trifluoromethyl)phenyl]diazenyl]anilino]methyl]benzenesulfonic acid
CID 163437734
N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
CID 87610299
N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate
CID 87609796
4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 87731430
N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline
CID 15404927
N-benzyl-N-ethyl-4-(ethylaminomethyl)-3-methylaniline
CID 62135526
N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline
CID 59000102
N,N-dibenzyl-3-methyl-4-[[(2-methylphenyl)diazenyl]methyl]aniline
CID 54169249
N-benzyl-4-(bromomethyl)-N-ethylaniline
CID 107079787
4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine
CID 43587676

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline?
The IUPAC name of N-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline (CID 87795616) is N-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline.
What is the SMILES notation for N-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline?
The canonical SMILES for N-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline is CCN(Cc1ccccc1)c1ccc(/N=N/C2SC(C)=CN2C)c(C)c1.
What is the InChIKey of N-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline?
The InChIKey is QINYSSPGTITAFM-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H26N4S/c1-5-25(15-18-9-7-6-8-10-18)19-11-12-20(16(2)13-19)22-23-21-24(4)14-17(3)26-21/h6-14,21H,5,15H2,1-4H3/b23-22+.
What are the key properties of N-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline?
N-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline has a molecular weight of 366.53 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)diazenyl]-N-ethyl-3-methylaniline is sourced from PubChem (CID 87795616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).