2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea

C21H36N2O2S — CID 3021218

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea
SMILESCCCCC(CNC(N)=O)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H36N2O2S/c1-8-9-10-14(13-23-19(22)25)26-15-11-16(20(2,3)4)18(24)17(12-15)21(5,6)7/h11-12,14,24H,8-10,13H2,1-7H3,(H3,22,23,25)
InChIKeyDPPRMAISXXNFCA-UHFFFAOYSA-N
MW380.60 g/mol
LogP5.31
Rot. Bonds7

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea

2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea (PubChem CID 3021218) has the molecular formula C21H36N2O2S and a molecular weight of 380.60 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea
PubChem CID3021218
Molecular FormulaC21H36N2O2S
Molecular Weight380.60 g/mol
Exact Mass380.25
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea
SMILESCCCCC(CNC(N)=O)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H36N2O2S/c1-8-9-10-14(13-23-19(22)25)26-15-11-16(20(2,3)4)18(24)17(12-15)21(5,6)7/h11-12,14,24H,8-10,13H2,1-7H3,(H3,22,23,25)
InChIKeyDPPRMAISXXNFCA-UHFFFAOYSA-N
XLogP5.31
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea (CID 3021218) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea is CCCCC(CNC(N)=O)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea?
The InChIKey is DPPRMAISXXNFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O2S/c1-8-9-10-14(13-23-19(22)25)26-15-11-16(20(2,3)4)18(24)17(12-15)21(5,6)7/h11-12,14,24H,8-10,13H2,1-7H3,(H3,22,23,25).
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea?
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea has a molecular weight of 380.60 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexylurea is sourced from PubChem (CID 3021218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).