1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea

C17H26N2O3S — CID 86784691

IUPAC1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea
SMILESCN(CC1CCCCC1O)C(=O)NCc1ccc(S(C)=O)cc1
InChIInChI=1S/C17H26N2O3S/c1-19(12-14-5-3-4-6-16(14)20)17(21)18-11-13-7-9-15(10-8-13)23(2)22/h7-10,14,16,20H,3-6,11-12H2,1-2H3,(H,18,21)
InChIKeySRXLVIGVLLYGGR-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.12
Rot. Bonds5

About 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea

1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea (PubChem CID 86784691) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea
PubChem CID86784691
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea
SMILESCN(CC1CCCCC1O)C(=O)NCc1ccc(S(C)=O)cc1
InChIInChI=1S/C17H26N2O3S/c1-19(12-14-5-3-4-6-16(14)20)17(21)18-11-13-7-9-15(10-8-13)23(2)22/h7-10,14,16,20H,3-6,11-12H2,1-2H3,(H,18,21)
InChIKeySRXLVIGVLLYGGR-UHFFFAOYSA-N
XLogP2.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea?
The IUPAC name of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea (CID 86784691) is 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea.
What is the SMILES notation for 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea?
The canonical SMILES for 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea is CN(CC1CCCCC1O)C(=O)NCc1ccc(S(C)=O)cc1.
What is the InChIKey of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea?
The InChIKey is SRXLVIGVLLYGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-19(12-14-5-3-4-6-16(14)20)17(21)18-11-13-7-9-15(10-8-13)23(2)22/h7-10,14,16,20H,3-6,11-12H2,1-2H3,(H,18,21).
What are the key properties of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea?
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea has a molecular weight of 338.47 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea is sourced from PubChem (CID 86784691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).