1-(2-tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea

C14H28N2O3S — CID 111459111

IUPAC1-(2-tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea
SMILESCC(C)(C)S(=O)CCNC(=O)NCC1(O)CCCCC1
InChIInChI=1S/C14H28N2O3S/c1-13(2,3)20(19)10-9-15-12(17)16-11-14(18)7-5-4-6-8-14/h18H,4-11H2,1-3H3,(H2,15,16,17)
InChIKeyPAUSQYGZLAGKNL-UHFFFAOYSA-N
MW304.46 g/mol
LogP1.53
Rot. Bonds5

About 1-(2-tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea

1-(2-tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea (PubChem CID 111459111) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea
PubChem CID111459111
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name1-(2-tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea
SMILESCC(C)(C)S(=O)CCNC(=O)NCC1(O)CCCCC1
InChIInChI=1S/C14H28N2O3S/c1-13(2,3)20(19)10-9-15-12(17)16-11-14(18)7-5-4-6-8-14/h18H,4-11H2,1-3H3,(H2,15,16,17)
InChIKeyPAUSQYGZLAGKNL-UHFFFAOYSA-N
XLogP1.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea (CID 111459111) is 1-(2-tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea is CC(C)(C)S(=O)CCNC(=O)NCC1(O)CCCCC1.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea?
The InChIKey is PAUSQYGZLAGKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-13(2,3)20(19)10-9-15-12(17)16-11-14(18)7-5-4-6-8-14/h18H,4-11H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(2-tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea?
1-(2-tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea has a molecular weight of 304.46 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfinylethyl)-3-[(1-hydroxycyclohexyl)methyl]urea is sourced from PubChem (CID 111459111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).