1,1-bis(cyanomethyl)-3,3-dimethylurea

C7H10N4O — CID 116653848

IUPAC1,1-bis(cyanomethyl)-3,3-dimethylurea
SMILESCN(C)C(=O)N(CC#N)CC#N
InChIInChI=1S/C7H10N4O/c1-10(2)7(12)11(5-3-8)6-4-9/h5-6H2,1-2H3
InChIKeySJEFYPIHHDEQLH-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.02
Rot. Bonds2

About 1,1-bis(cyanomethyl)-3,3-dimethylurea

1,1-bis(cyanomethyl)-3,3-dimethylurea (PubChem CID 116653848) has the molecular formula C7H10N4O and a molecular weight of 166.18 g/mol. Its IUPAC name is 1,1-bis(cyanomethyl)-3,3-dimethylurea.

Molecular Properties

Compound Name1,1-bis(cyanomethyl)-3,3-dimethylurea
PubChem CID116653848
Molecular FormulaC7H10N4O
Molecular Weight166.18 g/mol
Exact Mass166.09
IUPAC Name1,1-bis(cyanomethyl)-3,3-dimethylurea
SMILESCN(C)C(=O)N(CC#N)CC#N
InChIInChI=1S/C7H10N4O/c1-10(2)7(12)11(5-3-8)6-4-9/h5-6H2,1-2H3
InChIKeySJEFYPIHHDEQLH-UHFFFAOYSA-N
XLogP0.02
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1-bis(cyanomethyl)-3,3-dimethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(cyanomethyl)-3,3-dimethylurea?
The IUPAC name of 1,1-bis(cyanomethyl)-3,3-dimethylurea (CID 116653848) is 1,1-bis(cyanomethyl)-3,3-dimethylurea.
What is the SMILES notation for 1,1-bis(cyanomethyl)-3,3-dimethylurea?
The canonical SMILES for 1,1-bis(cyanomethyl)-3,3-dimethylurea is CN(C)C(=O)N(CC#N)CC#N.
What is the InChIKey of 1,1-bis(cyanomethyl)-3,3-dimethylurea?
The InChIKey is SJEFYPIHHDEQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O/c1-10(2)7(12)11(5-3-8)6-4-9/h5-6H2,1-2H3.
What are the key properties of 1,1-bis(cyanomethyl)-3,3-dimethylurea?
1,1-bis(cyanomethyl)-3,3-dimethylurea has a molecular weight of 166.18 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(cyanomethyl)-3,3-dimethylurea is sourced from PubChem (CID 116653848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).