1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea

C15H30N2O3S — CID 71920705

IUPAC1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)NCC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C15H30N2O3S/c1-13(2,3)9-14(4,5)17-12(18)16-10-15(7-8-15)11-21(6,19)20/h7-11H2,1-6H3,(H2,16,17,18)
InChIKeyNJGDHGYRQPRUIO-UHFFFAOYSA-N
MW318.48 g/mol
LogP2.33
Rot. Bonds6

About 1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea

1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 71920705) has the molecular formula C15H30N2O3S and a molecular weight of 318.48 g/mol. Its IUPAC name is 1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID71920705
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Name1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)NCC1(CS(C)(=O)=O)CC1
InChIInChI=1S/C15H30N2O3S/c1-13(2,3)9-14(4,5)17-12(18)16-10-15(7-8-15)11-21(6,19)20/h7-11H2,1-6H3,(H2,16,17,18)
InChIKeyNJGDHGYRQPRUIO-UHFFFAOYSA-N
XLogP2.33
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 71920705) is 1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea is CC(C)(C)CC(C)(C)NC(=O)NCC1(CS(C)(=O)=O)CC1.
What is the InChIKey of 1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is NJGDHGYRQPRUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3S/c1-13(2,3)9-14(4,5)17-12(18)16-10-15(7-8-15)11-21(6,19)20/h7-11H2,1-6H3,(H2,16,17,18).
What are the key properties of 1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 318.48 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 71920705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).