3-methyl-1-prop-2-enyl-1-prop-2-ynylurea

C8H12N2O — CID 130581248

IUPAC3-methyl-1-prop-2-enyl-1-prop-2-ynylurea
SMILESC#CCN(CC=C)C(=O)NC
InChIInChI=1S/C8H12N2O/c1-4-6-10(7-5-2)8(11)9-3/h1,5H,2,6-7H2,3H3,(H,9,11)
InChIKeyJPEBVPTUXFAUPG-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.45
Rot. Bonds3

About 3-methyl-1-prop-2-enyl-1-prop-2-ynylurea

3-methyl-1-prop-2-enyl-1-prop-2-ynylurea (PubChem CID 130581248) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-methyl-1-prop-2-enyl-1-prop-2-ynylurea.

Molecular Properties

Compound Name3-methyl-1-prop-2-enyl-1-prop-2-ynylurea
PubChem CID130581248
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-methyl-1-prop-2-enyl-1-prop-2-ynylurea
SMILESC#CCN(CC=C)C(=O)NC
InChIInChI=1S/C8H12N2O/c1-4-6-10(7-5-2)8(11)9-3/h1,5H,2,6-7H2,3H3,(H,9,11)
InChIKeyJPEBVPTUXFAUPG-UHFFFAOYSA-N
XLogP0.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-methyl-1-prop-2-enylurea
CID 115597941
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
N-prop-2-enyl-4-[4-[prop-2-enyl(prop-2-ynyl)carbamoyl]phenyl]-N-prop-2-ynylbenzamide
CID 66573946
3-methyl-1-propan-2-yl-1-prop-2-enylurea
CID 115588417
3-prop-1-en-2-yl-1,1-bis(prop-2-enyl)urea
CID 108910247
N-(2-fluoro-5-methylphenyl)-N'-prop-2-enyl-N'-prop-2-ynylbutanediamide
CID 46998503
3-tert-butyl-1-ethyl-1-prop-2-enylurea
CID 115695087
1-ethyl-3-propyl-1-prop-2-ynylurea
CID 78970040
N,N-bis(prop-2-enyl)carbamoyl fluoride
CID 21354913
N-prop-2-enyl-N-propoxybut-3-ynamide
CID 134896819
3-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-prop-2-enylurea
CID 8895595
(Z)-3-[bis(prop-2-enyl)amino]but-2-enoic acid
CID 21432845

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-prop-2-enyl-1-prop-2-ynylurea?
The IUPAC name of 3-methyl-1-prop-2-enyl-1-prop-2-ynylurea (CID 130581248) is 3-methyl-1-prop-2-enyl-1-prop-2-ynylurea.
What is the SMILES notation for 3-methyl-1-prop-2-enyl-1-prop-2-ynylurea?
The canonical SMILES for 3-methyl-1-prop-2-enyl-1-prop-2-ynylurea is C#CCN(CC=C)C(=O)NC.
What is the InChIKey of 3-methyl-1-prop-2-enyl-1-prop-2-ynylurea?
The InChIKey is JPEBVPTUXFAUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-4-6-10(7-5-2)8(11)9-3/h1,5H,2,6-7H2,3H3,(H,9,11).
What are the key properties of 3-methyl-1-prop-2-enyl-1-prop-2-ynylurea?
3-methyl-1-prop-2-enyl-1-prop-2-ynylurea has a molecular weight of 152.20 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-prop-2-enyl-1-prop-2-ynylurea is sourced from PubChem (CID 130581248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).