cycloheptane;1,3-diaminourea

C8H20N4O — CID 18624283

IUPACcycloheptane;1,3-diaminourea
SMILESC1CCCCCC1.NNC(=O)NN
InChIInChI=1S/C7H14.CH6N4O/c1-2-4-6-7-5-3-1;2-4-1(6)5-3/h1-7H2;2-3H2,(H2,4,5,6)
InChIKeyPZMSBZSRDBOQNX-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.76
Rot. Bonds

About cycloheptane;1,3-diaminourea

cycloheptane;1,3-diaminourea (PubChem CID 18624283) has the molecular formula C8H20N4O and a molecular weight of 188.27 g/mol. Its IUPAC name is cycloheptane;1,3-diaminourea.

Molecular Properties

Compound Namecycloheptane;1,3-diaminourea
PubChem CID18624283
Molecular FormulaC8H20N4O
Molecular Weight188.27 g/mol
Exact Mass188.16
IUPAC Namecycloheptane;1,3-diaminourea
SMILESC1CCCCCC1.NNC(=O)NN
InChIInChI=1S/C7H14.CH6N4O/c1-2-4-6-7-5-3-1;2-4-1(6)5-3/h1-7H2;2-3H2,(H2,4,5,6)
InChIKeyPZMSBZSRDBOQNX-UHFFFAOYSA-N
XLogP0.76
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 159116698
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CID 172800195
CID 172800195
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1,3-diaminourea;piperidine
CID 159999921
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CID 174832564
1,3-diaminourea;nitric acid;zinc
CID 175035338
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CID 19387491
1,3-diaminourea;1-methoxy-1-propylcyclohexane
CID 175049010
1,3-diaminourea;2H-triazole
CID 161045839
1-amino-3-methylurea;cyclohexanecarboxylic acid
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Frequently Asked Questions

What is the IUPAC name of cycloheptane;1,3-diaminourea?
The IUPAC name of cycloheptane;1,3-diaminourea (CID 18624283) is cycloheptane;1,3-diaminourea.
What is the SMILES notation for cycloheptane;1,3-diaminourea?
The canonical SMILES for cycloheptane;1,3-diaminourea is C1CCCCCC1.NNC(=O)NN.
What is the InChIKey of cycloheptane;1,3-diaminourea?
The InChIKey is PZMSBZSRDBOQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.CH6N4O/c1-2-4-6-7-5-3-1;2-4-1(6)5-3/h1-7H2;2-3H2,(H2,4,5,6).
What are the key properties of cycloheptane;1,3-diaminourea?
cycloheptane;1,3-diaminourea has a molecular weight of 188.27 g/mol, XLogP of 0.76, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptane;1,3-diaminourea is sourced from PubChem (CID 18624283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).