1-(1-cyanocyclopropyl)-3-propan-2-ylurea

C8H13N3O — CID 166564941

IUPAC1-(1-cyanocyclopropyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1(C#N)CC1
InChIInChI=1S/C8H13N3O/c1-6(2)10-7(12)11-8(5-9)3-4-8/h6H,3-4H2,1-2H3,(H2,10,11,12)
InChIKeyYWHDMUIFLXSDDR-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.75
Rot. Bonds2

About 1-(1-cyanocyclopropyl)-3-propan-2-ylurea

1-(1-cyanocyclopropyl)-3-propan-2-ylurea (PubChem CID 166564941) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(1-cyanocyclopropyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(1-cyanocyclopropyl)-3-propan-2-ylurea
PubChem CID166564941
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1-(1-cyanocyclopropyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1(C#N)CC1
InChIInChI=1S/C8H13N3O/c1-6(2)10-7(12)11-8(5-9)3-4-8/h6H,3-4H2,1-2H3,(H2,10,11,12)
InChIKeyYWHDMUIFLXSDDR-UHFFFAOYSA-N
XLogP0.75
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanocyclopropyl)-3-propan-2-ylurea?
The IUPAC name of 1-(1-cyanocyclopropyl)-3-propan-2-ylurea (CID 166564941) is 1-(1-cyanocyclopropyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(1-cyanocyclopropyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(1-cyanocyclopropyl)-3-propan-2-ylurea is CC(C)NC(=O)NC1(C#N)CC1.
What is the InChIKey of 1-(1-cyanocyclopropyl)-3-propan-2-ylurea?
The InChIKey is YWHDMUIFLXSDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-6(2)10-7(12)11-8(5-9)3-4-8/h6H,3-4H2,1-2H3,(H2,10,11,12).
What are the key properties of 1-(1-cyanocyclopropyl)-3-propan-2-ylurea?
1-(1-cyanocyclopropyl)-3-propan-2-ylurea has a molecular weight of 167.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanocyclopropyl)-3-propan-2-ylurea is sourced from PubChem (CID 166564941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).