1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea

C13H18F2N2OS — CID 87936918

IUPAC1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea
SMILESCC(NC(=O)N(S)c1ccc(F)cc1F)C(C)(C)C
InChIInChI=1S/C13H18F2N2OS/c1-8(13(2,3)4)16-12(18)17(19)11-6-5-9(14)7-10(11)15/h5-8,19H,1-4H3,(H,16,18)
InChIKeyAJEOQBKCEVJNLP-UHFFFAOYSA-N
MW288.36 g/mol
LogP3.76
Rot. Bonds2

About 1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea

1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea (PubChem CID 87936918) has the molecular formula C13H18F2N2OS and a molecular weight of 288.36 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea
PubChem CID87936918
Molecular FormulaC13H18F2N2OS
Molecular Weight288.36 g/mol
Exact Mass288.11
IUPAC Name1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea
SMILESCC(NC(=O)N(S)c1ccc(F)cc1F)C(C)(C)C
InChIInChI=1S/C13H18F2N2OS/c1-8(13(2,3)4)16-12(18)17(19)11-6-5-9(14)7-10(11)15/h5-8,19H,1-4H3,(H,16,18)
InChIKeyAJEOQBKCEVJNLP-UHFFFAOYSA-N
XLogP3.76
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethylbutan-2-yl)-6-fluoro-1H-indole-3-carboxamide
CID 75448080
N-(3,3-dimethylbutan-2-yl)-2-fluorobenzamide
CID 3713730
2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid
CID 104829407
3-(2,4-difluoro-N-methylanilino)butanoic acid
CID 82115485
N-(3,3-dimethylbutan-2-yl)-4-fluoro-3-methylbenzamide
CID 115622752
N-(3,3-dimethylbutan-2-yl)-3,5-difluoro-4-(methylamino)benzamide
CID 104829894
3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 104830430
2-(2,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100570627
3-[2,4-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319217
3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321057
methyl N-(2,4-difluorophenyl)-N-methylcarbamate
CID 67276002
1-(3,5-difluoro-4-hydroxyphenyl)-3-propan-2-yl-1-sulfanylurea
CID 87655796

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea (CID 87936918) is 1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea is CC(NC(=O)N(S)c1ccc(F)cc1F)C(C)(C)C.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea?
The InChIKey is AJEOQBKCEVJNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2OS/c1-8(13(2,3)4)16-12(18)17(19)11-6-5-9(14)7-10(11)15/h5-8,19H,1-4H3,(H,16,18).
What are the key properties of 1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea?
1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea has a molecular weight of 288.36 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)-1-sulfanylurea is sourced from PubChem (CID 87936918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).