3-cyclohexyl-1-methyl-1-(1-oxothian-4-yl)urea

C13H24N2O2S — CID 97060997

IUPAC3-cyclohexyl-1-methyl-1-(1-oxothian-4-yl)urea
SMILESCN(C(=O)NC1CCCCC1)C1CCS(=O)CC1
InChIInChI=1S/C13H24N2O2S/c1-15(12-7-9-18(17)10-8-12)13(16)14-11-5-3-2-4-6-11/h11-12H,2-10H2,1H3,(H,14,16)
InChIKeyOHQFFXWQGNVZDX-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.87
Rot. Bonds2

About 3-cyclohexyl-1-methyl-1-(1-oxothian-4-yl)urea

3-cyclohexyl-1-methyl-1-(1-oxothian-4-yl)urea (PubChem CID 97060997) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-1-(1-oxothian-4-yl)urea.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-1-(1-oxothian-4-yl)urea
PubChem CID97060997
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name3-cyclohexyl-1-methyl-1-(1-oxothian-4-yl)urea
SMILESCN(C(=O)NC1CCCCC1)C1CCS(=O)CC1
InChIInChI=1S/C13H24N2O2S/c1-15(12-7-9-18(17)10-8-12)13(16)14-11-5-3-2-4-6-11/h11-12H,2-10H2,1H3,(H,14,16)
InChIKeyOHQFFXWQGNVZDX-UHFFFAOYSA-N
XLogP1.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-1-(1-oxothian-4-yl)urea?
The IUPAC name of 3-cyclohexyl-1-methyl-1-(1-oxothian-4-yl)urea (CID 97060997) is 3-cyclohexyl-1-methyl-1-(1-oxothian-4-yl)urea.
What is the SMILES notation for 3-cyclohexyl-1-methyl-1-(1-oxothian-4-yl)urea?
The canonical SMILES for 3-cyclohexyl-1-methyl-1-(1-oxothian-4-yl)urea is CN(C(=O)NC1CCCCC1)C1CCS(=O)CC1.
What is the InChIKey of 3-cyclohexyl-1-methyl-1-(1-oxothian-4-yl)urea?
The InChIKey is OHQFFXWQGNVZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-15(12-7-9-18(17)10-8-12)13(16)14-11-5-3-2-4-6-11/h11-12H,2-10H2,1H3,(H,14,16).
What are the key properties of 3-cyclohexyl-1-methyl-1-(1-oxothian-4-yl)urea?
3-cyclohexyl-1-methyl-1-(1-oxothian-4-yl)urea has a molecular weight of 272.41 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-1-(1-oxothian-4-yl)urea is sourced from PubChem (CID 97060997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).