1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea

C15H22F2N2O2S — CID 87656026

IUPAC1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)N(S)c1ccc(F)c(F)c1O
InChIInChI=1S/C15H22F2N2O2S/c1-14(2,3)8-15(4,5)18-13(21)19(22)10-7-6-9(16)11(17)12(10)20/h6-7,20,22H,8H2,1-5H3,(H,18,21)
InChIKeyWHSXNVZULMSXPO-UHFFFAOYSA-N
MW332.42 g/mol
LogP4.25
Rot. Bonds3

About 1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea

1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 87656026) has the molecular formula C15H22F2N2O2S and a molecular weight of 332.42 g/mol. Its IUPAC name is 1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID87656026
Molecular FormulaC15H22F2N2O2S
Molecular Weight332.42 g/mol
Exact Mass332.14
IUPAC Name1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)N(S)c1ccc(F)c(F)c1O
InChIInChI=1S/C15H22F2N2O2S/c1-14(2,3)8-15(4,5)18-13(21)19(22)10-7-6-9(16)11(17)12(10)20/h6-7,20,22H,8H2,1-5H3,(H,18,21)
InChIKeyWHSXNVZULMSXPO-UHFFFAOYSA-N
XLogP4.25
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea (CID 87656026) is 1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea is CC(C)(C)CC(C)(C)NC(=O)N(S)c1ccc(F)c(F)c1O.
What is the InChIKey of 1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is WHSXNVZULMSXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2O2S/c1-14(2,3)8-15(4,5)18-13(21)19(22)10-7-6-9(16)11(17)12(10)20/h6-7,20,22H,8H2,1-5H3,(H,18,21).
What are the key properties of 1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea?
1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 332.42 g/mol, XLogP of 4.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanyl-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 87656026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).