1-methyl-1-propan-2-yl-3-prop-2-ynylurea

C8H14N2O — CID 130917729

IUPAC1-methyl-1-propan-2-yl-3-prop-2-ynylurea
SMILESC#CCNC(=O)N(C)C(C)C
InChIInChI=1S/C8H14N2O/c1-5-6-9-8(11)10(4)7(2)3/h1,7H,6H2,2-4H3,(H,9,11)
InChIKeyTXXXSFWWTGJYPY-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.67
Rot. Bonds2

About 1-methyl-1-propan-2-yl-3-prop-2-ynylurea

1-methyl-1-propan-2-yl-3-prop-2-ynylurea (PubChem CID 130917729) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-methyl-1-propan-2-yl-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-methyl-1-propan-2-yl-3-prop-2-ynylurea
PubChem CID130917729
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name1-methyl-1-propan-2-yl-3-prop-2-ynylurea
SMILESC#CCNC(=O)N(C)C(C)C
InChIInChI=1S/C8H14N2O/c1-5-6-9-8(11)10(4)7(2)3/h1,7H,6H2,2-4H3,(H,9,11)
InChIKeyTXXXSFWWTGJYPY-UHFFFAOYSA-N
XLogP0.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-propan-2-yl-3-prop-2-ynylurea?
The IUPAC name of 1-methyl-1-propan-2-yl-3-prop-2-ynylurea (CID 130917729) is 1-methyl-1-propan-2-yl-3-prop-2-ynylurea.
What is the SMILES notation for 1-methyl-1-propan-2-yl-3-prop-2-ynylurea?
The canonical SMILES for 1-methyl-1-propan-2-yl-3-prop-2-ynylurea is C#CCNC(=O)N(C)C(C)C.
What is the InChIKey of 1-methyl-1-propan-2-yl-3-prop-2-ynylurea?
The InChIKey is TXXXSFWWTGJYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-5-6-9-8(11)10(4)7(2)3/h1,7H,6H2,2-4H3,(H,9,11).
What are the key properties of 1-methyl-1-propan-2-yl-3-prop-2-ynylurea?
1-methyl-1-propan-2-yl-3-prop-2-ynylurea has a molecular weight of 154.21 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-propan-2-yl-3-prop-2-ynylurea is sourced from PubChem (CID 130917729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).