1-butyl-3-(cyanomethyl)-1-methylurea

C8H15N3O — CID 108864807

IUPAC1-butyl-3-(cyanomethyl)-1-methylurea
SMILESCCCCN(C)C(=O)NCC#N
InChIInChI=1S/C8H15N3O/c1-3-4-7-11(2)8(12)10-6-5-9/h3-4,6-7H2,1-2H3,(H,10,12)
InChIKeyOTHQSAZSCUMUCH-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.95
Rot. Bonds4

About 1-butyl-3-(cyanomethyl)-1-methylurea

1-butyl-3-(cyanomethyl)-1-methylurea (PubChem CID 108864807) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 1-butyl-3-(cyanomethyl)-1-methylurea.

Molecular Properties

Compound Name1-butyl-3-(cyanomethyl)-1-methylurea
PubChem CID108864807
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name1-butyl-3-(cyanomethyl)-1-methylurea
SMILESCCCCN(C)C(=O)NCC#N
InChIInChI=1S/C8H15N3O/c1-3-4-7-11(2)8(12)10-6-5-9/h3-4,6-7H2,1-2H3,(H,10,12)
InChIKeyOTHQSAZSCUMUCH-UHFFFAOYSA-N
XLogP0.95
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dibutylurea
CID 74523
N-Butyl-N'-methylurea
CID 96349
N,N-Dibutyl-N'-methylurea
CID 210426
Urea, 1,1-dibutyl-3-ethyl-
CID 3040358
Urea, 1,1-dipropyl-3-methyl-
CID 215877
1-Butyl-3,3-dimethylurea
CID 142949
1-(3-Dimethylaminopropyl)-3-ethylurea
CID 4196313
3-(3-(Dimethylamino)propyl)-1,3-dimethylurea
CID 58787625
Dimethyl propyl urea
CID 11593439
N,N-diethyl-N'-butylurea
CID 5041064
N,N,N'-tributylurea
CID 5171344
Butyldiethylurea
CID 56617867

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(cyanomethyl)-1-methylurea?
The IUPAC name of 1-butyl-3-(cyanomethyl)-1-methylurea (CID 108864807) is 1-butyl-3-(cyanomethyl)-1-methylurea.
What is the SMILES notation for 1-butyl-3-(cyanomethyl)-1-methylurea?
The canonical SMILES for 1-butyl-3-(cyanomethyl)-1-methylurea is CCCCN(C)C(=O)NCC#N.
What is the InChIKey of 1-butyl-3-(cyanomethyl)-1-methylurea?
The InChIKey is OTHQSAZSCUMUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-3-4-7-11(2)8(12)10-6-5-9/h3-4,6-7H2,1-2H3,(H,10,12).
What are the key properties of 1-butyl-3-(cyanomethyl)-1-methylurea?
1-butyl-3-(cyanomethyl)-1-methylurea has a molecular weight of 169.23 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(cyanomethyl)-1-methylurea is sourced from PubChem (CID 108864807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).