1-(3-cyanopropyl)-3-cyclopropylurea

C8H13N3O — CID 62699303

IUPAC1-(3-cyanopropyl)-3-cyclopropylurea
SMILESN#CCCCNC(=O)NC1CC1
InChIInChI=1S/C8H13N3O/c9-5-1-2-6-10-8(12)11-7-3-4-7/h7H,1-4,6H2,(H2,10,11,12)
InChIKeyHLDZMCVFOWPVRS-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.75
Rot. Bonds4

About 1-(3-cyanopropyl)-3-cyclopropylurea

1-(3-cyanopropyl)-3-cyclopropylurea (PubChem CID 62699303) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(3-cyanopropyl)-3-cyclopropylurea.

Molecular Properties

Compound Name1-(3-cyanopropyl)-3-cyclopropylurea
PubChem CID62699303
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1-(3-cyanopropyl)-3-cyclopropylurea
SMILESN#CCCCNC(=O)NC1CC1
InChIInChI=1S/C8H13N3O/c9-5-1-2-6-10-8(12)11-7-3-4-7/h7H,1-4,6H2,(H2,10,11,12)
InChIKeyHLDZMCVFOWPVRS-UHFFFAOYSA-N
XLogP0.75
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-cyanoaziridine-1-carboxamide
CID 9834058
1,3-Bis(1-cyanopropyl)urea
CID 387723
1-(2-Cyanoethyl)-3-propan-2-ylurea
CID 60971212
3-Cyanopropylurea
CID 62667023
1-Butyl-3-cyclopropylurea
CID 84242996
1-Cyclobutyl-3-cyclopropylurea
CID 84357757
Cyclopropylcarbamoyl(methanidyl)azanium
CID 145753581
1-(1-Cyanocyclopropyl)-3-propan-2-ylurea
CID 166564941
2-(cyanomethyl)-N-cyclopropylazetidine-1-carboxamide
CID 178181137
1-(2-Cyanoethyl)-1-methyl-3-propan-2-ylurea
CID 28738046
1-Butyl-3-(2-cyanoethyl)urea
CID 60676649
1-(2-Cyanopropyl)-3-cyclopropyl-1-methylurea
CID 60781870

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanopropyl)-3-cyclopropylurea?
The IUPAC name of 1-(3-cyanopropyl)-3-cyclopropylurea (CID 62699303) is 1-(3-cyanopropyl)-3-cyclopropylurea.
What is the SMILES notation for 1-(3-cyanopropyl)-3-cyclopropylurea?
The canonical SMILES for 1-(3-cyanopropyl)-3-cyclopropylurea is N#CCCCNC(=O)NC1CC1.
What is the InChIKey of 1-(3-cyanopropyl)-3-cyclopropylurea?
The InChIKey is HLDZMCVFOWPVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c9-5-1-2-6-10-8(12)11-7-3-4-7/h7H,1-4,6H2,(H2,10,11,12).
What are the key properties of 1-(3-cyanopropyl)-3-cyclopropylurea?
1-(3-cyanopropyl)-3-cyclopropylurea has a molecular weight of 167.21 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanopropyl)-3-cyclopropylurea is sourced from PubChem (CID 62699303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).