1-tert-butyl-3-(1-cyanobutan-2-yl)urea

C10H19N3O — CID 62646888

IUPAC1-tert-butyl-3-(1-cyanobutan-2-yl)urea
SMILESCCC(CC#N)NC(=O)NC(C)(C)C
InChIInChI=1S/C10H19N3O/c1-5-8(6-7-11)12-9(14)13-10(2,3)4/h8H,5-6H2,1-4H3,(H2,12,13,14)
InChIKeyNUIBXRFJIUUHPP-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.78
Rot. Bonds3

About 1-tert-butyl-3-(1-cyanobutan-2-yl)urea

1-tert-butyl-3-(1-cyanobutan-2-yl)urea (PubChem CID 62646888) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-tert-butyl-3-(1-cyanobutan-2-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(1-cyanobutan-2-yl)urea
PubChem CID62646888
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name1-tert-butyl-3-(1-cyanobutan-2-yl)urea
SMILESCCC(CC#N)NC(=O)NC(C)(C)C
InChIInChI=1S/C10H19N3O/c1-5-8(6-7-11)12-9(14)13-10(2,3)4/h8H,5-6H2,1-4H3,(H2,12,13,14)
InChIKeyNUIBXRFJIUUHPP-UHFFFAOYSA-N
XLogP1.78
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-cyanobutan-2-yl)-3-ethylurea
CID 62647071
1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea
CID 115899161
1-(1-cyanobutan-2-yl)-3-(2-methoxyethyl)urea
CID 75458286
2-amino-N-(1-cyanobutan-2-yl)propanamide
CID 62647087
2-amino-N-(1-cyanobutan-2-yl)-2-cyclopropylpropanamide
CID 62646915
N-(1-cyanobutan-2-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66475936
N-(1-cyanobutan-2-yl)-4-hydroxybutanamide
CID 79193062
1-tert-butyl-3-(3-cyanopentan-3-yl)urea
CID 21316848
2-(butan-2-ylamino)-N-(1-cyanobutan-2-yl)acetamide
CID 62645665
N-(1-cyanobutan-2-yl)-5-hydroxypentanamide
CID 79198918
N-(1-cyanobutan-2-yl)-2-cyclopropylacetamide
CID 62645637
2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid
CID 113364079

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1-cyanobutan-2-yl)urea?
The IUPAC name of 1-tert-butyl-3-(1-cyanobutan-2-yl)urea (CID 62646888) is 1-tert-butyl-3-(1-cyanobutan-2-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(1-cyanobutan-2-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(1-cyanobutan-2-yl)urea is CCC(CC#N)NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(1-cyanobutan-2-yl)urea?
The InChIKey is NUIBXRFJIUUHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-5-8(6-7-11)12-9(14)13-10(2,3)4/h8H,5-6H2,1-4H3,(H2,12,13,14).
What are the key properties of 1-tert-butyl-3-(1-cyanobutan-2-yl)urea?
1-tert-butyl-3-(1-cyanobutan-2-yl)urea has a molecular weight of 197.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1-cyanobutan-2-yl)urea is sourced from PubChem (CID 62646888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).