3-(N'-cyanocarbamimidoyl)-1,3-diazinane-1-carboxamide

C7H12N6O — CID 158720899

IUPAC3-(N'-cyanocarbamimidoyl)-1,3-diazinane-1-carboxamide
SMILESN#C/N=C(\N)N1CCCN(C(N)=O)C1
InChIInChI=1S/C7H12N6O/c8-4-11-6(9)12-2-1-3-13(5-12)7(10)14/h1-3,5H2,(H2,9,11)(H2,10,14)
InChIKeyIJXAOZGFDKXQCI-UHFFFAOYSA-N
MW196.21 g/mol
LogP-1.17
Rot. Bonds

About 3-(N'-cyanocarbamimidoyl)-1,3-diazinane-1-carboxamide

3-(N'-cyanocarbamimidoyl)-1,3-diazinane-1-carboxamide (PubChem CID 158720899) has the molecular formula C7H12N6O and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(N'-cyanocarbamimidoyl)-1,3-diazinane-1-carboxamide.

Molecular Properties

Compound Name3-(N'-cyanocarbamimidoyl)-1,3-diazinane-1-carboxamide
PubChem CID158720899
Molecular FormulaC7H12N6O
Molecular Weight196.21 g/mol
Exact Mass196.11
IUPAC Name3-(N'-cyanocarbamimidoyl)-1,3-diazinane-1-carboxamide
SMILESN#C/N=C(\N)N1CCCN(C(N)=O)C1
InChIInChI=1S/C7H12N6O/c8-4-11-6(9)12-2-1-3-13(5-12)7(10)14/h1-3,5H2,(H2,9,11)(H2,10,14)
InChIKeyIJXAOZGFDKXQCI-UHFFFAOYSA-N
XLogP-1.17
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-cyano-2,5-dihydropyrrole-1-carboximidamide
CID 118593777
dipyrrolidin-1-ylmethylidenecyanamide
CID 101164131
ethane;pyrrolidine-1-carboxamide
CID 144643607
lithium;hydride;pyrrolidine-1-carboxamide
CID 173065228
N-(azetidin-1-yl)-N'-cyanopyrrolidine-1-carboximidamide
CID 91801508
N-(azetidin-1-yl)-N'-cyanopiperidine-1-carboximidamide
CID 91345657
methanethiol;pyrrolidine-1-carboxamide
CID 155736349
ethane;piperidine-1-carboxamide
CID 176963561
2-cyano-1-pyrrolidin-1-ylguanidine
CID 174836086
[1-(azetidin-1-yl)-2,2-dimethylpropylidene]cyanamide
CID 90322153
N'-cyano-4-(cyanomethyl)-4-methylpiperidine-1-carboximidamide
CID 89488883
bis(2-cyanoguanidine);cyclohexane
CID 23431649

Frequently Asked Questions

What is the IUPAC name of 3-(N'-cyanocarbamimidoyl)-1,3-diazinane-1-carboxamide?
The IUPAC name of 3-(N'-cyanocarbamimidoyl)-1,3-diazinane-1-carboxamide (CID 158720899) is 3-(N'-cyanocarbamimidoyl)-1,3-diazinane-1-carboxamide.
What is the SMILES notation for 3-(N'-cyanocarbamimidoyl)-1,3-diazinane-1-carboxamide?
The canonical SMILES for 3-(N'-cyanocarbamimidoyl)-1,3-diazinane-1-carboxamide is N#C/N=C(\N)N1CCCN(C(N)=O)C1.
What is the InChIKey of 3-(N'-cyanocarbamimidoyl)-1,3-diazinane-1-carboxamide?
The InChIKey is IJXAOZGFDKXQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6O/c8-4-11-6(9)12-2-1-3-13(5-12)7(10)14/h1-3,5H2,(H2,9,11)(H2,10,14).
What are the key properties of 3-(N'-cyanocarbamimidoyl)-1,3-diazinane-1-carboxamide?
3-(N'-cyanocarbamimidoyl)-1,3-diazinane-1-carboxamide has a molecular weight of 196.21 g/mol, XLogP of -1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N'-cyanocarbamimidoyl)-1,3-diazinane-1-carboxamide is sourced from PubChem (CID 158720899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).