3-tert-butyl-1-(2-cyanopropyl)-1-methylurea

C10H19N3O — CID 60970717

IUPAC3-tert-butyl-1-(2-cyanopropyl)-1-methylurea
SMILESCC(C#N)CN(C)C(=O)NC(C)(C)C
InChIInChI=1S/C10H19N3O/c1-8(6-11)7-13(5)9(14)12-10(2,3)4/h8H,7H2,1-5H3,(H,12,14)
InChIKeyCIESOJQJIWEMPJ-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.59
Rot. Bonds2

About 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea

3-tert-butyl-1-(2-cyanopropyl)-1-methylurea (PubChem CID 60970717) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea.

Molecular Properties

Compound Name3-tert-butyl-1-(2-cyanopropyl)-1-methylurea
PubChem CID60970717
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name3-tert-butyl-1-(2-cyanopropyl)-1-methylurea
SMILESCC(C#N)CN(C)C(=O)NC(C)(C)C
InChIInChI=1S/C10H19N3O/c1-8(6-11)7-13(5)9(14)12-10(2,3)4/h8H,7H2,1-5H3,(H,12,14)
InChIKeyCIESOJQJIWEMPJ-UHFFFAOYSA-N
XLogP1.59
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Urea, N-tert-butyl-N'-ethyl-N'-methyl-
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3-Tert-butyl-1-methyl-1-propan-2-ylurea
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1-(2-Cyanopropyl)-3-cyclopropyl-1-ethylurea
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Gvesqfdsirwndb-uhfffaoysa-
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Urea, N-tert-butyl-N',N'-dipropyl-
CID 85834716
1-Tert-butyl-3-(2-methylpropyl)urea
CID 16638249
1,1-Dimethyl-3-(2-methylbutan-2-yl)urea
CID 17952429
N-(n-Butyl)-N'-(beta-cyanopropyl)-N'-(gamma-dimethylaminopropyl)urea
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3-Tert-butyl-1-methyl-1-(3-methylbutyl)urea
CID 20673448

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea?
The IUPAC name of 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea (CID 60970717) is 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea.
What is the SMILES notation for 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea?
The canonical SMILES for 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea is CC(C#N)CN(C)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea?
The InChIKey is CIESOJQJIWEMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-8(6-11)7-13(5)9(14)12-10(2,3)4/h8H,7H2,1-5H3,(H,12,14).
What are the key properties of 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea?
3-tert-butyl-1-(2-cyanopropyl)-1-methylurea has a molecular weight of 197.28 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-cyanopropyl)-1-methylurea is sourced from PubChem (CID 60970717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).