1-acetamido-3-prop-2-ynylurea

C6H9N3O2 — CID 130694589

IUPAC1-acetamido-3-prop-2-ynylurea
SMILESC#CCNC(=O)NNC(C)=O
InChIInChI=1S/C6H9N3O2/c1-3-4-7-6(11)9-8-5(2)10/h1H,4H2,2H3,(H,8,10)(H2,7,9,11)
InChIKeyDTDIGBCUJVWZFO-UHFFFAOYSA-N
MW155.16 g/mol
LogP-1.03
Rot. Bonds1

About 1-acetamido-3-prop-2-ynylurea

1-acetamido-3-prop-2-ynylurea (PubChem CID 130694589) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 1-acetamido-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-acetamido-3-prop-2-ynylurea
PubChem CID130694589
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name1-acetamido-3-prop-2-ynylurea
SMILESC#CCNC(=O)NNC(C)=O
InChIInChI=1S/C6H9N3O2/c1-3-4-7-6(11)9-8-5(2)10/h1H,4H2,2H3,(H,8,10)(H2,7,9,11)
InChIKeyDTDIGBCUJVWZFO-UHFFFAOYSA-N
XLogP-1.03
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-prop-2-ynylurea?
The IUPAC name of 1-acetamido-3-prop-2-ynylurea (CID 130694589) is 1-acetamido-3-prop-2-ynylurea.
What is the SMILES notation for 1-acetamido-3-prop-2-ynylurea?
The canonical SMILES for 1-acetamido-3-prop-2-ynylurea is C#CCNC(=O)NNC(C)=O.
What is the InChIKey of 1-acetamido-3-prop-2-ynylurea?
The InChIKey is DTDIGBCUJVWZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-3-4-7-6(11)9-8-5(2)10/h1H,4H2,2H3,(H,8,10)(H2,7,9,11).
What are the key properties of 1-acetamido-3-prop-2-ynylurea?
1-acetamido-3-prop-2-ynylurea has a molecular weight of 155.16 g/mol, XLogP of -1.03, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-prop-2-ynylurea is sourced from PubChem (CID 130694589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).