1-[3-(diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea

C8H19N5O2 — CID 88954105

IUPAC1-[3-(diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(O)CCCN=C(N)N
InChIInChI=1S/C8H19N5O2/c1-6(2)12-8(14)13(15)5-3-4-11-7(9)10/h6,15H,3-5H2,1-2H3,(H,12,14)(H4,9,10,11)
InChIKeyWXMOIRAGDYWVNR-UHFFFAOYSA-N
MW217.27 g/mol
LogP-0.54
Rot. Bonds5

About 1-[3-(diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea

1-[3-(diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea (PubChem CID 88954105) has the molecular formula C8H19N5O2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-[3-(diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-(diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea
PubChem CID88954105
Molecular FormulaC8H19N5O2
Molecular Weight217.27 g/mol
Exact Mass217.15
IUPAC Name1-[3-(diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(O)CCCN=C(N)N
InChIInChI=1S/C8H19N5O2/c1-6(2)12-8(14)13(15)5-3-4-11-7(9)10/h6,15H,3-5H2,1-2H3,(H,12,14)(H4,9,10,11)
InChIKeyWXMOIRAGDYWVNR-UHFFFAOYSA-N
XLogP-0.54
TPSA116.97 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea?
The IUPAC name of 1-[3-(diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea (CID 88954105) is 1-[3-(diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-(diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea?
The canonical SMILES for 1-[3-(diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea is CC(C)NC(=O)N(O)CCCN=C(N)N.
What is the InChIKey of 1-[3-(diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea?
The InChIKey is WXMOIRAGDYWVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N5O2/c1-6(2)12-8(14)13(15)5-3-4-11-7(9)10/h6,15H,3-5H2,1-2H3,(H,12,14)(H4,9,10,11).
What are the key properties of 1-[3-(diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea?
1-[3-(diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea has a molecular weight of 217.27 g/mol, XLogP of -0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diaminomethylideneamino)propyl]-1-hydroxy-3-propan-2-ylurea is sourced from PubChem (CID 88954105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).