1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea

C11H22N2O — CID 95351070

IUPAC1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea
SMILESC=CCNC(=O)N(C)[C@@H](C)C(C)(C)C
InChIInChI=1S/C11H22N2O/c1-7-8-12-10(14)13(6)9(2)11(3,4)5/h7,9H,1,8H2,2-6H3,(H,12,14)/t9-/m0/s1
InChIKeyUWOIWEYNCIPHLK-VIFPVBQESA-N
MW198.31 g/mol
LogP2.25
Rot. Bonds3

About 1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea

1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea (PubChem CID 95351070) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea
PubChem CID95351070
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea
SMILESC=CCNC(=O)N(C)[C@@H](C)C(C)(C)C
InChIInChI=1S/C11H22N2O/c1-7-8-12-10(14)13(6)9(2)11(3,4)5/h7,9H,1,8H2,2-6H3,(H,12,14)/t9-/m0/s1
InChIKeyUWOIWEYNCIPHLK-VIFPVBQESA-N
XLogP2.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea?
The IUPAC name of 1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea (CID 95351070) is 1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea.
What is the SMILES notation for 1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea?
The canonical SMILES for 1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea is C=CCNC(=O)N(C)[C@@H](C)C(C)(C)C.
What is the InChIKey of 1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea?
The InChIKey is UWOIWEYNCIPHLK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O/c1-7-8-12-10(14)13(6)9(2)11(3,4)5/h7,9H,1,8H2,2-6H3,(H,12,14)/t9-/m0/s1.
What are the key properties of 1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea?
1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea has a molecular weight of 198.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea is sourced from PubChem (CID 95351070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).