1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea

C14H28N4O3S — CID 167830744

IUPAC1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea
SMILESCS(=O)(=O)N1CCCC(NC(=O)NC2CCCCC2CN)C1
InChIInChI=1S/C14H28N4O3S/c1-22(20,21)18-8-4-6-12(10-18)16-14(19)17-13-7-3-2-5-11(13)9-15/h11-13H,2-10,15H2,1H3,(H2,16,17,19)
InChIKeyLSGSVVGMHUBJHO-UHFFFAOYSA-N
MW332.47 g/mol
LogP0.23
Rot. Bonds4

About 1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea

1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea (PubChem CID 167830744) has the molecular formula C14H28N4O3S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea.

Molecular Properties

Compound Name1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea
PubChem CID167830744
Molecular FormulaC14H28N4O3S
Molecular Weight332.47 g/mol
Exact Mass332.19
IUPAC Name1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea
SMILESCS(=O)(=O)N1CCCC(NC(=O)NC2CCCCC2CN)C1
InChIInChI=1S/C14H28N4O3S/c1-22(20,21)18-8-4-6-12(10-18)16-14(19)17-13-7-3-2-5-11(13)9-15/h11-13H,2-10,15H2,1H3,(H2,16,17,19)
InChIKeyLSGSVVGMHUBJHO-UHFFFAOYSA-N
XLogP0.23
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea?
The IUPAC name of 1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea (CID 167830744) is 1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea.
What is the SMILES notation for 1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea?
The canonical SMILES for 1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea is CS(=O)(=O)N1CCCC(NC(=O)NC2CCCCC2CN)C1.
What is the InChIKey of 1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea?
The InChIKey is LSGSVVGMHUBJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3S/c1-22(20,21)18-8-4-6-12(10-18)16-14(19)17-13-7-3-2-5-11(13)9-15/h11-13H,2-10,15H2,1H3,(H2,16,17,19).
What are the key properties of 1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea?
1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea has a molecular weight of 332.47 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)cyclohexyl]-3-(1-methylsulfonylpiperidin-3-yl)urea is sourced from PubChem (CID 167830744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).