1-butyl-3-(methylideneamino)urea

C6H13N3O — CID 6712820

IUPAC1-butyl-3-(methylideneamino)urea
SMILESC=NNC(=O)NCCCC
InChIInChI=1S/C6H13N3O/c1-3-4-5-8-6(10)9-7-2/h2-5H2,1H3,(H2,8,9,10)
InChIKeyAJLXGSBIKBEQKE-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.70
Rot. Bonds4

About 1-butyl-3-(methylideneamino)urea

1-butyl-3-(methylideneamino)urea (PubChem CID 6712820) has the molecular formula C6H13N3O and a molecular weight of 143.19 g/mol. Its IUPAC name is 1-butyl-3-(methylideneamino)urea.

Molecular Properties

Compound Name1-butyl-3-(methylideneamino)urea
PubChem CID6712820
Molecular FormulaC6H13N3O
Molecular Weight143.19 g/mol
Exact Mass143.11
IUPAC Name1-butyl-3-(methylideneamino)urea
SMILESC=NNC(=O)NCCCC
InChIInChI=1S/C6H13N3O/c1-3-4-5-8-6(10)9-7-2/h2-5H2,1H3,(H2,8,9,10)
InChIKeyAJLXGSBIKBEQKE-UHFFFAOYSA-N
XLogP0.70
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-Amino-1-propylurea
CID 12676227
1-Butyl-3-(dimethylamino)urea
CID 4617220
1-(Dimethylamino)-3-propylurea
CID 12373424
3-Amino-1-butylurea
CID 12676228
1-Amino-3-butylurea;hydrochloride
CID 12676229
1-Butyl-3-(methylamino)urea
CID 57857242
1-Diazenyl-3-propylurea
CID 137161538
1-(Methylamino)-3-propylurea
CID 137826163
1-ethyl-3-[(E)-propylideneamino]urea
CID 156174952
1-Amino-3-butyl-1-methylurea
CID 55286428
1-Butyl-3-nitrosourea
CID 101644523
1-(Propan-2-ylideneamino)-3-propylurea
CID 130683440

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(methylideneamino)urea?
The IUPAC name of 1-butyl-3-(methylideneamino)urea (CID 6712820) is 1-butyl-3-(methylideneamino)urea.
What is the SMILES notation for 1-butyl-3-(methylideneamino)urea?
The canonical SMILES for 1-butyl-3-(methylideneamino)urea is C=NNC(=O)NCCCC.
What is the InChIKey of 1-butyl-3-(methylideneamino)urea?
The InChIKey is AJLXGSBIKBEQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O/c1-3-4-5-8-6(10)9-7-2/h2-5H2,1H3,(H2,8,9,10).
What are the key properties of 1-butyl-3-(methylideneamino)urea?
1-butyl-3-(methylideneamino)urea has a molecular weight of 143.19 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(methylideneamino)urea is sourced from PubChem (CID 6712820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).