4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine

C28H46N6S2 — CID 177105842

IUPAC4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine
SMILES[C-]#[N+]c1c(C)nsc1N=Nc1sc(N(CC(CC)CCCC)CC(CC)CCCC)nc1C(C)(C)C
InChIInChI=1S/C28H46N6S2/c1-10-14-16-21(12-3)18-34(19-22(13-4)17-15-11-2)27-30-24(28(6,7)8)26(35-27)32-31-25-23(29-9)20(5)33-36-25/h21-22H,10-19H2,1-8H3
InChIKeyZHILJYMFLYOSHX-UHFFFAOYSA-N
MW530.85 g/mol
LogP10.41
Rot. Bonds15

About 4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine

4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine (PubChem CID 177105842) has the molecular formula C28H46N6S2 and a molecular weight of 530.85 g/mol. Its IUPAC name is 4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine
PubChem CID177105842
Molecular FormulaC28H46N6S2
Molecular Weight530.85 g/mol
Exact Mass530.32
IUPAC Name4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine
SMILES[C-]#[N+]c1c(C)nsc1N=Nc1sc(N(CC(CC)CCCC)CC(CC)CCCC)nc1C(C)(C)C
InChIInChI=1S/C28H46N6S2/c1-10-14-16-21(12-3)18-34(19-22(13-4)17-15-11-2)27-30-24(28(6,7)8)26(35-27)32-31-25-23(29-9)20(5)33-36-25/h21-22H,10-19H2,1-8H3
InChIKeyZHILJYMFLYOSHX-UHFFFAOYSA-N
XLogP10.41
TPSA58.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.85
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]imino]-2-(2,2-dimethylpropyl)-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
CID 146569345
(4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-tert-butyl-2-methylpyrazol-3-one
CID 122630443
(4Z)-4-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 122630432
[1-[4-tert-butyl-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2-dimethylbutanoate
CID 76681795
2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carbaldehyde
CID 90207933
(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile
CID 134393823
2-ethyl-N,N-bis(2-ethylhexyl)hexan-1-amine;hydrochloride
CID 23468552
3-tert-butyl-4-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-2H-1,2-oxazol-5-one
CID 135997256
2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde
CID 137409231
(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 90207962
ethyl 2-[[2-[bis(2-ethylhexyl)amino]-4-(2-methylbutanoylamino)-1,3-thiazol-5-yl]diazenyl]-5-[[4-(2-methylpropyl)phenyl]diazenyl]thiophene-3-carboxylate
CID 136997044
(8Z)-8-[[2-[bis(2-ethylhexyl)amino]-4-(4-methylphenyl)-1,3-thiazol-5-yl]imino]-2-[ethyl(methyl)amino]-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
CID 146569282

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine (CID 177105842) is 4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine is [C-]#[N+]c1c(C)nsc1N=Nc1sc(N(CC(CC)CCCC)CC(CC)CCCC)nc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine?
The InChIKey is ZHILJYMFLYOSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N6S2/c1-10-14-16-21(12-3)18-34(19-22(13-4)17-15-11-2)27-30-24(28(6,7)8)26(35-27)32-31-25-23(29-9)20(5)33-36-25/h21-22H,10-19H2,1-8H3.
What are the key properties of 4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine?
4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine has a molecular weight of 530.85 g/mol, XLogP of 10.41, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N,N-bis(2-ethylhexyl)-5-[(4-isocyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 177105842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).