N-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide

C7H14N6O — CID 83034640

IUPACN-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCCNC(=O)C1
InChIInChI=1S/C7H14N6O/c8-6(9)12-7(10)13-3-1-2-11-5(14)4-13/h1-4H2,(H,11,14)(H5,8,9,10,12)
InChIKeyJTLYRFJISCAXBY-UHFFFAOYSA-N
MW198.23 g/mol
LogP-1.98
Rot. Bonds

About N-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide

N-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide (PubChem CID 83034640) has the molecular formula C7H14N6O and a molecular weight of 198.23 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide
PubChem CID83034640
Molecular FormulaC7H14N6O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC NameN-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCCNC(=O)C1
InChIInChI=1S/C7H14N6O/c8-6(9)12-7(10)13-3-1-2-11-5(14)4-13/h1-4H2,(H,11,14)(H5,8,9,10,12)
InChIKeyJTLYRFJISCAXBY-UHFFFAOYSA-N
XLogP-1.98
TPSA120.59 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-1.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide?
The IUPAC name of N-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide (CID 83034640) is N-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide.
What is the SMILES notation for N-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide?
The canonical SMILES for N-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide is [H]/N=C(\N=C(N)N)N1CCCNC(=O)C1.
What is the InChIKey of N-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide?
The InChIKey is JTLYRFJISCAXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N6O/c8-6(9)12-7(10)13-3-1-2-11-5(14)4-13/h1-4H2,(H,11,14)(H5,8,9,10,12).
What are the key properties of N-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide?
N-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide has a molecular weight of 198.23 g/mol, XLogP of -1.98, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-oxo-1,4-diazepane-1-carboximidamide is sourced from PubChem (CID 83034640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).