1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea

C13H22N4OS — CID 71978962

IUPAC1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea
SMILESCCSC1CCCC(NC(=O)Nc2cnn(C)c2)C1
InChIInChI=1S/C13H22N4OS/c1-3-19-12-6-4-5-10(7-12)15-13(18)16-11-8-14-17(2)9-11/h8-10,12H,3-7H2,1-2H3,(H2,15,16,18)
InChIKeyHRGDPFVDSUHWDZ-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.61
Rot. Bonds4

About 1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea

1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea (PubChem CID 71978962) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea
PubChem CID71978962
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea
SMILESCCSC1CCCC(NC(=O)Nc2cnn(C)c2)C1
InChIInChI=1S/C13H22N4OS/c1-3-19-12-6-4-5-10(7-12)15-13(18)16-11-8-14-17(2)9-11/h8-10,12H,3-7H2,1-2H3,(H2,15,16,18)
InChIKeyHRGDPFVDSUHWDZ-UHFFFAOYSA-N
XLogP2.61
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea?
The IUPAC name of 1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea (CID 71978962) is 1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea.
What is the SMILES notation for 1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea?
The canonical SMILES for 1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea is CCSC1CCCC(NC(=O)Nc2cnn(C)c2)C1.
What is the InChIKey of 1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea?
The InChIKey is HRGDPFVDSUHWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-3-19-12-6-4-5-10(7-12)15-13(18)16-11-8-14-17(2)9-11/h8-10,12H,3-7H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea?
1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea has a molecular weight of 282.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylcyclohexyl)-3-(1-methylpyrazol-4-yl)urea is sourced from PubChem (CID 71978962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).