3-(1-aminoethylidene)-1-ethynyl-1-propan-2-ylurea

C8H13N3O — CID 123641745

IUPAC3-(1-aminoethylidene)-1-ethynyl-1-propan-2-ylurea
SMILESC#CN(C(=O)N=C(C)N)C(C)C
InChIInChI=1S/C8H13N3O/c1-5-11(6(2)3)8(12)10-7(4)9/h1,6H,2-4H3,(H2,9,10,12)
InChIKeyYPWUFZWZZXLMBY-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.78
Rot. Bonds1

About 3-(1-aminoethylidene)-1-ethynyl-1-propan-2-ylurea

3-(1-aminoethylidene)-1-ethynyl-1-propan-2-ylurea (PubChem CID 123641745) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-(1-aminoethylidene)-1-ethynyl-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(1-aminoethylidene)-1-ethynyl-1-propan-2-ylurea
PubChem CID123641745
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-(1-aminoethylidene)-1-ethynyl-1-propan-2-ylurea
SMILESC#CN(C(=O)N=C(C)N)C(C)C
InChIInChI=1S/C8H13N3O/c1-5-11(6(2)3)8(12)10-7(4)9/h1,6H,2-4H3,(H2,9,10,12)
InChIKeyYPWUFZWZZXLMBY-UHFFFAOYSA-N
XLogP0.78
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethylidene)-1-ethynyl-1-propan-2-ylurea?
The IUPAC name of 3-(1-aminoethylidene)-1-ethynyl-1-propan-2-ylurea (CID 123641745) is 3-(1-aminoethylidene)-1-ethynyl-1-propan-2-ylurea.
What is the SMILES notation for 3-(1-aminoethylidene)-1-ethynyl-1-propan-2-ylurea?
The canonical SMILES for 3-(1-aminoethylidene)-1-ethynyl-1-propan-2-ylurea is C#CN(C(=O)N=C(C)N)C(C)C.
What is the InChIKey of 3-(1-aminoethylidene)-1-ethynyl-1-propan-2-ylurea?
The InChIKey is YPWUFZWZZXLMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-5-11(6(2)3)8(12)10-7(4)9/h1,6H,2-4H3,(H2,9,10,12).
What are the key properties of 3-(1-aminoethylidene)-1-ethynyl-1-propan-2-ylurea?
3-(1-aminoethylidene)-1-ethynyl-1-propan-2-ylurea has a molecular weight of 167.21 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethylidene)-1-ethynyl-1-propan-2-ylurea is sourced from PubChem (CID 123641745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).