1-(3-ethylsulfinylcyclohexyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea

C13H21N3O3S2 — CID 136541338

IUPAC1-(3-ethylsulfinylcyclohexyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea
SMILESCCS(=O)C1CCCC(NC(=O)Nc2ncc(OC)s2)C1
InChIInChI=1S/C13H21N3O3S2/c1-3-21(18)10-6-4-5-9(7-10)15-12(17)16-13-14-8-11(19-2)20-13/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyMCYYMWZKXXIFNQ-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.35
Rot. Bonds5

About 1-(3-ethylsulfinylcyclohexyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea

1-(3-ethylsulfinylcyclohexyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea (PubChem CID 136541338) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea
PubChem CID136541338
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea
SMILESCCS(=O)C1CCCC(NC(=O)Nc2ncc(OC)s2)C1
InChIInChI=1S/C13H21N3O3S2/c1-3-21(18)10-6-4-5-9(7-10)15-12(17)16-13-14-8-11(19-2)20-13/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyMCYYMWZKXXIFNQ-UHFFFAOYSA-N
XLogP2.35
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea (CID 136541338) is 1-(3-ethylsulfinylcyclohexyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea is CCS(=O)C1CCCC(NC(=O)Nc2ncc(OC)s2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea?
The InChIKey is MCYYMWZKXXIFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-3-21(18)10-6-4-5-9(7-10)15-12(17)16-13-14-8-11(19-2)20-13/h8-10H,3-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea?
1-(3-ethylsulfinylcyclohexyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea has a molecular weight of 331.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-3-(5-methoxy-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 136541338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).