1-methyl-3-pent-3-ynylurea

C7H12N2O — CID 116645214

IUPAC1-methyl-3-pent-3-ynylurea
SMILESCC#CCCNC(=O)NC
InChIInChI=1S/C7H12N2O/c1-3-4-5-6-9-7(10)8-2/h5-6H2,1-2H3,(H2,8,9,10)
InChIKeyJYAFPBFHGFFWDK-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.33
Rot. Bonds2

About 1-methyl-3-pent-3-ynylurea

1-methyl-3-pent-3-ynylurea (PubChem CID 116645214) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 1-methyl-3-pent-3-ynylurea.

Molecular Properties

Compound Name1-methyl-3-pent-3-ynylurea
PubChem CID116645214
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name1-methyl-3-pent-3-ynylurea
SMILESCC#CCCNC(=O)NC
InChIInChI=1S/C7H12N2O/c1-3-4-5-6-9-7(10)8-2/h5-6H2,1-2H3,(H2,8,9,10)
InChIKeyJYAFPBFHGFFWDK-UHFFFAOYSA-N
XLogP0.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-pent-3-ynylacetamide
CID 116643290
N-pent-3-ynylbut-2-ynamide
CID 107992893
N-pent-3-ynylprop-2-ynamide
CID 104581196
2-hydroxyethyl N-pent-3-ynylcarbamate
CID 116645461
2-amino-4-methyl-N-pent-3-ynylpentanamide
CID 116644158
4-hydroxy-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 116644911
1-methyl-3-[2-(methylamino)ethyl]urea
CID 22381232
(2R)-2-amino-N-pent-3-ynylbutanamide
CID 104891645
2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid
CID 116644889
3,3-dimethyl-5-oxo-5-(pent-3-ynylcarbamoylamino)pentanoic acid
CID 116644377
2-cyclopropyl-N-pent-3-ynylacetamide
CID 104581149
2-amino-3,3-dimethyl-N-pent-3-ynylbutanamide
CID 116644023

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-pent-3-ynylurea?
The IUPAC name of 1-methyl-3-pent-3-ynylurea (CID 116645214) is 1-methyl-3-pent-3-ynylurea.
What is the SMILES notation for 1-methyl-3-pent-3-ynylurea?
The canonical SMILES for 1-methyl-3-pent-3-ynylurea is CC#CCCNC(=O)NC.
What is the InChIKey of 1-methyl-3-pent-3-ynylurea?
The InChIKey is JYAFPBFHGFFWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-3-4-5-6-9-7(10)8-2/h5-6H2,1-2H3,(H2,8,9,10).
What are the key properties of 1-methyl-3-pent-3-ynylurea?
1-methyl-3-pent-3-ynylurea has a molecular weight of 140.19 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-pent-3-ynylurea is sourced from PubChem (CID 116645214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).