1-(1-cyanopropan-2-yl)-3-propan-2-ylurea

C8H15N3O — CID 62092806

IUPAC1-(1-cyanopropan-2-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC(C)CC#N
InChIInChI=1S/C8H15N3O/c1-6(2)10-8(12)11-7(3)4-5-9/h6-7H,4H2,1-3H3,(H2,10,11,12)
InChIKeyMCRWXXJEZOMNNG-UHFFFAOYSA-N
MW169.23 g/mol
LogP1.00
Rot. Bonds3

About 1-(1-cyanopropan-2-yl)-3-propan-2-ylurea

1-(1-cyanopropan-2-yl)-3-propan-2-ylurea (PubChem CID 62092806) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 1-(1-cyanopropan-2-yl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(1-cyanopropan-2-yl)-3-propan-2-ylurea
PubChem CID62092806
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name1-(1-cyanopropan-2-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC(C)CC#N
InChIInChI=1S/C8H15N3O/c1-6(2)10-8(12)11-7(3)4-5-9/h6-7H,4H2,1-3H3,(H2,10,11,12)
InChIKeyMCRWXXJEZOMNNG-UHFFFAOYSA-N
XLogP1.00
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R)-1-cyanopropan-2-yl]acetamide
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1-(1-cyanopropan-2-yl)-3-cyclopropylurea
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1-[(2S)-1-hydroxypropan-2-yl]-3-propan-2-ylurea
CID 79023677
N-(1-cyanopropan-2-yl)bicyclo[3.1.0]hexane-6-carboxamide
CID 79672859
4-(1-cyanopropan-2-ylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498239
1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea
CID 62089411
(3R)-3-(prop-1-en-2-ylamino)butanenitrile
CID 177367987
N-(1-cyanopropan-2-yl)-2-methylpentanamide
CID 62094798
N-(1-cyanopropan-2-yl)-3-(methylamino)propanamide
CID 62094089
(E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid
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1-(2-cyanoethyl)-3-propan-2-ylurea
CID 60971212

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopropan-2-yl)-3-propan-2-ylurea?
The IUPAC name of 1-(1-cyanopropan-2-yl)-3-propan-2-ylurea (CID 62092806) is 1-(1-cyanopropan-2-yl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(1-cyanopropan-2-yl)-3-propan-2-ylurea?
The canonical SMILES for 1-(1-cyanopropan-2-yl)-3-propan-2-ylurea is CC(C)NC(=O)NC(C)CC#N.
What is the InChIKey of 1-(1-cyanopropan-2-yl)-3-propan-2-ylurea?
The InChIKey is MCRWXXJEZOMNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-6(2)10-8(12)11-7(3)4-5-9/h6-7H,4H2,1-3H3,(H2,10,11,12).
What are the key properties of 1-(1-cyanopropan-2-yl)-3-propan-2-ylurea?
1-(1-cyanopropan-2-yl)-3-propan-2-ylurea has a molecular weight of 169.23 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanopropan-2-yl)-3-propan-2-ylurea is sourced from PubChem (CID 62092806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).