3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea

C16H25N3O2S — CID 124856157

IUPAC3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)N(C)Cc1ccncc1
InChIInChI=1S/C16H25N3O2S/c1-3-22(21)15-7-5-4-6-14(15)18-16(20)19(2)12-13-8-10-17-11-9-13/h8-11,14-15H,3-7,12H2,1-2H3,(H,18,20)/t14-,15-,22+/m1/s1
InChIKeyFTPIMIIPBXSVTI-HLFMIMNKSA-N
MW323.46 g/mol
LogP2.30
Rot. Bonds5

About 3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea

3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea (PubChem CID 124856157) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
PubChem CID124856157
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)N(C)Cc1ccncc1
InChIInChI=1S/C16H25N3O2S/c1-3-22(21)15-7-5-4-6-14(15)18-16(20)19(2)12-13-8-10-17-11-9-13/h8-11,14-15H,3-7,12H2,1-2H3,(H,18,20)/t14-,15-,22+/m1/s1
InChIKeyFTPIMIIPBXSVTI-HLFMIMNKSA-N
XLogP2.30
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea (CID 124856157) is 3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea is CC[S@](=O)[C@@H]1CCCC[C@H]1NC(=O)N(C)Cc1ccncc1.
What is the InChIKey of 3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The InChIKey is FTPIMIIPBXSVTI-HLFMIMNKSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-3-22(21)15-7-5-4-6-14(15)18-16(20)19(2)12-13-8-10-17-11-9-13/h8-11,14-15H,3-7,12H2,1-2H3,(H,18,20)/t14-,15-,22+/m1/s1.
What are the key properties of 3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea has a molecular weight of 323.46 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-1-methyl-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 124856157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).