1-(1-cyanoethyl)-3-(2-methylbutan-2-yl)urea

C9H17N3O — CID 21316844

IUPAC1-(1-cyanoethyl)-3-(2-methylbutan-2-yl)urea
SMILESCCC(C)(C)NC(=O)NC(C)C#N
InChIInChI=1S/C9H17N3O/c1-5-9(3,4)12-8(13)11-7(2)6-10/h7H,5H2,1-4H3,(H2,11,12,13)
InChIKeyAQJUNNWKBQHMPE-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.39
Rot. Bonds3

About 1-(1-cyanoethyl)-3-(2-methylbutan-2-yl)urea

1-(1-cyanoethyl)-3-(2-methylbutan-2-yl)urea (PubChem CID 21316844) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-(1-cyanoethyl)-3-(2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(1-cyanoethyl)-3-(2-methylbutan-2-yl)urea
PubChem CID21316844
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name1-(1-cyanoethyl)-3-(2-methylbutan-2-yl)urea
SMILESCCC(C)(C)NC(=O)NC(C)C#N
InChIInChI=1S/C9H17N3O/c1-5-9(3,4)12-8(13)11-7(2)6-10/h7H,5H2,1-4H3,(H2,11,12,13)
InChIKeyAQJUNNWKBQHMPE-UHFFFAOYSA-N
XLogP1.39
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-tert-butyl-2-cyanoaziridine-1-carboxamide
CID 9898933
N-butyl-N'-t-butylurea
CID 13179371
DI-Sec-butylurea
CID 13365
1-(3-Amino-3-methylbutyl)-3-ethylurea
CID 56974230
1,3-Bis(1-cyanopropyl)urea
CID 387723
1-Cyclopropyl-3-(3-methylpentan-3-yl)urea
CID 71875879
1-Tert-butyl-3-[3-(methylamino)propyl]urea
CID 21591649
Urea, N-tert-butyl-N'-propyl-
CID 21719021
1-(2-Cyanobutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 116012935
1-(2-Cyanopropyl)-3-cyclopropyl-1-ethylurea
CID 61356379
1-Butan-2-yl-3-(2-methylpropyl)urea
CID 10749729
3-Tert-butyl-1-(propan-2-yl)urea
CID 14343342

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanoethyl)-3-(2-methylbutan-2-yl)urea?
The IUPAC name of 1-(1-cyanoethyl)-3-(2-methylbutan-2-yl)urea (CID 21316844) is 1-(1-cyanoethyl)-3-(2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-(1-cyanoethyl)-3-(2-methylbutan-2-yl)urea?
The canonical SMILES for 1-(1-cyanoethyl)-3-(2-methylbutan-2-yl)urea is CCC(C)(C)NC(=O)NC(C)C#N.
What is the InChIKey of 1-(1-cyanoethyl)-3-(2-methylbutan-2-yl)urea?
The InChIKey is AQJUNNWKBQHMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-5-9(3,4)12-8(13)11-7(2)6-10/h7H,5H2,1-4H3,(H2,11,12,13).
What are the key properties of 1-(1-cyanoethyl)-3-(2-methylbutan-2-yl)urea?
1-(1-cyanoethyl)-3-(2-methylbutan-2-yl)urea has a molecular weight of 183.25 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanoethyl)-3-(2-methylbutan-2-yl)urea is sourced from PubChem (CID 21316844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).