3-cyanopropylurea

C5H9N3O — CID 62667023

IUPAC3-cyanopropylurea
SMILESN#CCCCNC(N)=O
InChIInChI=1S/C5H9N3O/c6-3-1-2-4-8-5(7)9/h1-2,4H2,(H3,7,8,9)
InChIKeySZTRSXCSXBCRME-UHFFFAOYSA-N
MW127.15 g/mol
LogP-0.04
Rot. Bonds3

About 3-cyanopropylurea

3-cyanopropylurea (PubChem CID 62667023) has the molecular formula C5H9N3O and a molecular weight of 127.15 g/mol. Its IUPAC name is 3-cyanopropylurea.

Molecular Properties

Compound Name3-cyanopropylurea
PubChem CID62667023
Molecular FormulaC5H9N3O
Molecular Weight127.15 g/mol
Exact Mass127.07
IUPAC Name3-cyanopropylurea
SMILESN#CCCCNC(N)=O
InChIInChI=1S/C5H9N3O/c6-3-1-2-4-8-5(7)9/h1-2,4H2,(H3,7,8,9)
InChIKeySZTRSXCSXBCRME-UHFFFAOYSA-N
XLogP-0.04
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(3-cyanopropyl)acetamide
CID 62666255
2-amino-N-(3-cyanopropyl)propanamide
CID 62666254
2-amino-N-(3-cyanopropyl)butanamide
CID 62666454
N-(3-cyanopropyl)but-2-ynamide
CID 130918641
3-(3-cyanopropylamino)propanamide
CID 43553561
4-amino-N-(3-cyanopropyl)-3-methylbutanamide
CID 81080393
pentylurea;hydrate
CID 172845599
5-cyanopentylcarbamic acid;hydrochloride
CID 88781011
[(4S)-4-amino-5-hydroxypentyl]urea
CID 122174122
5-amino-N-(3-cyanopropyl)-4-methylpentanamide
CID 82010988
3-(3-cyanopropylamino)butanamide
CID 104537137
3-chloropropylurea
CID 6421120

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropylurea?
The IUPAC name of 3-cyanopropylurea (CID 62667023) is 3-cyanopropylurea.
What is the SMILES notation for 3-cyanopropylurea?
The canonical SMILES for 3-cyanopropylurea is N#CCCCNC(N)=O.
What is the InChIKey of 3-cyanopropylurea?
The InChIKey is SZTRSXCSXBCRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O/c6-3-1-2-4-8-5(7)9/h1-2,4H2,(H3,7,8,9).
What are the key properties of 3-cyanopropylurea?
3-cyanopropylurea has a molecular weight of 127.15 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropylurea is sourced from PubChem (CID 62667023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).