1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea

C23H30N2O2S — CID 86962680

IUPAC1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea
SMILESCCC(C)(NC(=O)Nc1cccc(CSC2CCOCC2)c1)c1ccccc1
InChIInChI=1S/C23H30N2O2S/c1-3-23(2,19-9-5-4-6-10-19)25-22(26)24-20-11-7-8-18(16-20)17-28-21-12-14-27-15-13-21/h4-11,16,21H,3,12-15,17H2,1-2H3,(H2,24,25,26)
InChIKeyHOJKGSAFFJEQLM-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.55
Rot. Bonds7

About 1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea

1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea (PubChem CID 86962680) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea
PubChem CID86962680
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea
SMILESCCC(C)(NC(=O)Nc1cccc(CSC2CCOCC2)c1)c1ccccc1
InChIInChI=1S/C23H30N2O2S/c1-3-23(2,19-9-5-4-6-10-19)25-22(26)24-20-11-7-8-18(16-20)17-28-21-12-14-27-15-13-21/h4-11,16,21H,3,12-15,17H2,1-2H3,(H2,24,25,26)
InChIKeyHOJKGSAFFJEQLM-UHFFFAOYSA-N
XLogP5.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 86961784
1-[3-(benzylsulfonylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea
CID 86962649
2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597
3-(2-methylphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961556
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]furan-3-carboxamide
CID 71875712
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 86961679
3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961736
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 119328941
(2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride
CID 119328938
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
CID 86961814
2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
CID 86961821
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 86961723

Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea?
The IUPAC name of 1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea (CID 86962680) is 1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea.
What is the SMILES notation for 1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea?
The canonical SMILES for 1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea is CCC(C)(NC(=O)Nc1cccc(CSC2CCOCC2)c1)c1ccccc1.
What is the InChIKey of 1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea?
The InChIKey is HOJKGSAFFJEQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-3-23(2,19-9-5-4-6-10-19)25-22(26)24-20-11-7-8-18(16-20)17-28-21-12-14-27-15-13-21/h4-11,16,21H,3,12-15,17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea?
1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea has a molecular weight of 398.57 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea is sourced from PubChem (CID 86962680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).