1-[(E)-3-methylbut-1-enyl]-3-propylurea

C9H18N2O — CID 108910882

IUPAC1-[(E)-3-methylbut-1-enyl]-3-propylurea
SMILESCCCNC(=O)N/C=C/C(C)C
InChIInChI=1S/C9H18N2O/c1-4-6-10-9(12)11-7-5-8(2)3/h5,7-8H,4,6H2,1-3H3,(H2,10,11,12)/b7-5+
InChIKeyFXVBUCJYCWKJSQ-FNORWQNLSA-N
MW170.26 g/mol
LogP1.87
Rot. Bonds4

About 1-[(E)-3-methylbut-1-enyl]-3-propylurea

1-[(E)-3-methylbut-1-enyl]-3-propylurea (PubChem CID 108910882) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-[(E)-3-methylbut-1-enyl]-3-propylurea.

Molecular Properties

Compound Name1-[(E)-3-methylbut-1-enyl]-3-propylurea
PubChem CID108910882
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1-[(E)-3-methylbut-1-enyl]-3-propylurea
SMILESCCCNC(=O)N/C=C/C(C)C
InChIInChI=1S/C9H18N2O/c1-4-6-10-9(12)11-7-5-8(2)3/h5,7-8H,4,6H2,1-3H3,(H2,10,11,12)/b7-5+
InChIKeyFXVBUCJYCWKJSQ-FNORWQNLSA-N
XLogP1.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-methylbut-1-enyl]-3-propylurea?
The IUPAC name of 1-[(E)-3-methylbut-1-enyl]-3-propylurea (CID 108910882) is 1-[(E)-3-methylbut-1-enyl]-3-propylurea.
What is the SMILES notation for 1-[(E)-3-methylbut-1-enyl]-3-propylurea?
The canonical SMILES for 1-[(E)-3-methylbut-1-enyl]-3-propylurea is CCCNC(=O)N/C=C/C(C)C.
What is the InChIKey of 1-[(E)-3-methylbut-1-enyl]-3-propylurea?
The InChIKey is FXVBUCJYCWKJSQ-FNORWQNLSA-N. The full InChI is InChI=1S/C9H18N2O/c1-4-6-10-9(12)11-7-5-8(2)3/h5,7-8H,4,6H2,1-3H3,(H2,10,11,12)/b7-5+.
What are the key properties of 1-[(E)-3-methylbut-1-enyl]-3-propylurea?
1-[(E)-3-methylbut-1-enyl]-3-propylurea has a molecular weight of 170.26 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-methylbut-1-enyl]-3-propylurea is sourced from PubChem (CID 108910882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).