(5-tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide

C15H18N4 — CID 134986631

IUPAC(5-tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCC1=C(C)/C(=N\C#N)C(C(C)(C)C)=C/C1=N\C#N
InChIInChI=1S/C15H18N4/c1-6-11-10(2)14(19-9-17)12(15(3,4)5)7-13(11)18-8-16/h7H,6H2,1-5H3/b18-13+,19-14+
InChIKeyZYJHXRQLONEJNW-JIBZRZDWSA-N
MW254.34 g/mol
LogP3.54
Rot. Bonds1

About (5-tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide

(5-tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 134986631) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is (5-tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(5-tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID134986631
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name(5-tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCCC1=C(C)/C(=N\C#N)C(C(C)(C)C)=C/C1=N\C#N
InChIInChI=1S/C15H18N4/c1-6-11-10(2)14(19-9-17)12(15(3,4)5)7-13(11)18-8-16/h7H,6H2,1-5H3/b18-13+,19-14+
InChIKeyZYJHXRQLONEJNW-JIBZRZDWSA-N
XLogP3.54
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5-Tert-butyl-3-chloro-4-cyanoimino-2-ethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134986694
(2,5-Ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13329896
(4-Cyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13542864
(4-Cyanoimino-2,3,5-trimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13542865
(4-Cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 14597096
(4-Cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 56979397
(4-Cyanoimino-2,5-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 57097901
(Z)-4-tert-butyl-N,2,2-trimethylhex-4-en-3-imine
CID 126706659
5-Tert-butyl-6-propan-2-yl-2,3-dihydropyridine
CID 130439270
5,6-ditert-butyl-2H-benzimidazole
CID 170200847
(4-Cyanoimino-2,3-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 15321800
(2-Hexyl-5-methylcyclohexa-2,5-diene-1,4-diylidene)dicyanamide
CID 57347123

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (5-tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 134986631) is (5-tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (5-tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (5-tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide is CCC1=C(C)/C(=N\C#N)C(C(C)(C)C)=C/C1=N\C#N.
What is the InChIKey of (5-tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is ZYJHXRQLONEJNW-JIBZRZDWSA-N. The full InChI is InChI=1S/C15H18N4/c1-6-11-10(2)14(19-9-17)12(15(3,4)5)7-13(11)18-8-16/h7H,6H2,1-5H3/b18-13+,19-14+.
What are the key properties of (5-tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(5-tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 254.34 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 134986631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).