(1-cyano-3,3,5,5-tetramethylcyclohexyl)iminourea

C12H20N4O — CID 158936443

IUPAC(1-cyano-3,3,5,5-tetramethylcyclohexyl)iminourea
SMILESCC1(C)CC(C)(C)CC(C#N)(/N=N/C(N)=O)C1
InChIInChI=1S/C12H20N4O/c1-10(2)5-11(3,4)7-12(6-10,8-13)16-15-9(14)17/h5-7H2,1-4H3,(H2,14,17)/b16-15+
InChIKeyJJRZNGYLINXRAS-FOCLMDBBSA-N
MW236.32 g/mol
LogP3.02
Rot. Bonds1

About (1-cyano-3,3,5,5-tetramethylcyclohexyl)iminourea

(1-cyano-3,3,5,5-tetramethylcyclohexyl)iminourea (PubChem CID 158936443) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is (1-cyano-3,3,5,5-tetramethylcyclohexyl)iminourea.

Molecular Properties

Compound Name(1-cyano-3,3,5,5-tetramethylcyclohexyl)iminourea
PubChem CID158936443
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name(1-cyano-3,3,5,5-tetramethylcyclohexyl)iminourea
SMILESCC1(C)CC(C)(C)CC(C#N)(/N=N/C(N)=O)C1
InChIInChI=1S/C12H20N4O/c1-10(2)5-11(3,4)7-12(6-10,8-13)16-15-9(14)17/h5-7H2,1-4H3,(H2,14,17)/b16-15+
InChIKeyJJRZNGYLINXRAS-FOCLMDBBSA-N
XLogP3.02
TPSA91.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-3,3-dimethylcyclobutane-1-carboxamide
CID 127007168
(1R)-1-amino-2,2-dimethylcyclopropane-1-carbonitrile
CID 14669590
1-(aminomethyl)-3,3-dimethylcyclobutane-1-carbonitrile
CID 121207974
1,3-dicyano-2,2-dimethylcyclobutane-1,3-dicarboxylic acid
CID 4179634
1-cyano-2,2-difluorocyclopropane-1-carboxamide
CID 45084271
(1R)-1,2,2-tricyanocyclopropane-1-carboxamide
CID 26412689
4-cyano-4-methylpiperidine-1-carboxamide
CID 103975376
methyl N-(1-cyano-2,2-dimethylcyclopropyl)carbamate
CID 130741851
sodium;carbamoyliminourea;hydride
CID 175072708
N-carbamoyliminoacetamide
CID 21045232
1-(cyclopropylamino)-3,3,5,5-tetramethylcyclohexane-1-carboxamide
CID 112682408
1-(dimethylamino)-3,3-dimethylcyclobutane-1-carbonitrile
CID 130766360

Frequently Asked Questions

What is the IUPAC name of (1-cyano-3,3,5,5-tetramethylcyclohexyl)iminourea?
The IUPAC name of (1-cyano-3,3,5,5-tetramethylcyclohexyl)iminourea (CID 158936443) is (1-cyano-3,3,5,5-tetramethylcyclohexyl)iminourea.
What is the SMILES notation for (1-cyano-3,3,5,5-tetramethylcyclohexyl)iminourea?
The canonical SMILES for (1-cyano-3,3,5,5-tetramethylcyclohexyl)iminourea is CC1(C)CC(C)(C)CC(C#N)(/N=N/C(N)=O)C1.
What is the InChIKey of (1-cyano-3,3,5,5-tetramethylcyclohexyl)iminourea?
The InChIKey is JJRZNGYLINXRAS-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H20N4O/c1-10(2)5-11(3,4)7-12(6-10,8-13)16-15-9(14)17/h5-7H2,1-4H3,(H2,14,17)/b16-15+.
What are the key properties of (1-cyano-3,3,5,5-tetramethylcyclohexyl)iminourea?
(1-cyano-3,3,5,5-tetramethylcyclohexyl)iminourea has a molecular weight of 236.32 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-3,3,5,5-tetramethylcyclohexyl)iminourea is sourced from PubChem (CID 158936443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).