N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline

C19H27N5O2S — CID 163907954

IUPACN,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline
SMILESCCCCN(CCCC)c1ccc(/N=N/c2ncc([N+](=O)[O-])s2)c(CC)c1
InChIInChI=1S/C19H27N5O2S/c1-4-7-11-23(12-8-5-2)16-9-10-17(15(6-3)13-16)21-22-19-20-14-18(27-19)24(25)26/h9-10,13-14H,4-8,11-12H2,1-3H3/b22-21+
InChIKeyQPPXNPUXWDOJID-QURGRASLSA-N
MW389.53 g/mol
LogP6.44
Rot. Bonds11

About N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline

N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline (PubChem CID 163907954) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline
PubChem CID163907954
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC NameN,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline
SMILESCCCCN(CCCC)c1ccc(/N=N/c2ncc([N+](=O)[O-])s2)c(CC)c1
InChIInChI=1S/C19H27N5O2S/c1-4-7-11-23(12-8-5-2)16-9-10-17(15(6-3)13-16)21-22-19-20-14-18(27-19)24(25)26/h9-10,13-14H,4-8,11-12H2,1-3H3/b22-21+
InChIKeyQPPXNPUXWDOJID-QURGRASLSA-N
XLogP6.44
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.53
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,4-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)diazene
CID 20606890
N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline
CID 102222446
N,N-dibutyl-6-nitropyridin-3-amine
CID 164526082
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
2-[(5-bromo-1,3-thiazol-2-yl)diazenyl]-5-(diethylamino)phenolate
CID 20643988
N,N-dibutyl-3-nitroaniline;hydrochloride
CID 163332973
N-butyl-N-ethyl-3-iodo-4-nitroaniline
CID 106493796
4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate
CID 131741528
2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol
CID 162487960
4-ethyl-3-nitro-N,N-dipropylaniline
CID 68587667
5-(dihexylamino)-2-[(2-methoxy-4-nitrophenyl)diazenyl]phenol
CID 163433155
(Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine
CID 122714097

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline?
The IUPAC name of N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline (CID 163907954) is N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline.
What is the SMILES notation for N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline?
The canonical SMILES for N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline is CCCCN(CCCC)c1ccc(/N=N/c2ncc([N+](=O)[O-])s2)c(CC)c1.
What is the InChIKey of N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline?
The InChIKey is QPPXNPUXWDOJID-QURGRASLSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-4-7-11-23(12-8-5-2)16-9-10-17(15(6-3)13-16)21-22-19-20-14-18(27-19)24(25)26/h9-10,13-14H,4-8,11-12H2,1-3H3/b22-21+.
What are the key properties of N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline?
N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline has a molecular weight of 389.53 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline is sourced from PubChem (CID 163907954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).