3-[tert-butyl-(3,4-dimethylphenyl)-oxo-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea

C19H32N2O2S — CID 176774376

IUPAC3-[tert-butyl-(3,4-dimethylphenyl)-oxo-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea
SMILESCc1ccc([S@@](=O)(=NC(=O)N(C(C)C)C(C)C)C(C)(C)C)cc1C
InChIInChI=1S/C19H32N2O2S/c1-13(2)21(14(3)4)18(22)20-24(23,19(7,8)9)17-11-10-15(5)16(6)12-17/h10-14H,1-9H3/t24-/m0/s1
InChIKeyIUBSFYLNQSREIB-DEOSSOPVSA-N
MW352.54 g/mol
LogP5.17
Rot. Bonds3

About 3-[tert-butyl-(3,4-dimethylphenyl)-oxo-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea

3-[tert-butyl-(3,4-dimethylphenyl)-oxo-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea (PubChem CID 176774376) has the molecular formula C19H32N2O2S and a molecular weight of 352.54 g/mol. Its IUPAC name is 3-[tert-butyl-(3,4-dimethylphenyl)-oxo-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-[tert-butyl-(3,4-dimethylphenyl)-oxo-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea
PubChem CID176774376
Molecular FormulaC19H32N2O2S
Molecular Weight352.54 g/mol
Exact Mass352.22
IUPAC Name3-[tert-butyl-(3,4-dimethylphenyl)-oxo-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea
SMILESCc1ccc([S@@](=O)(=NC(=O)N(C(C)C)C(C)C)C(C)(C)C)cc1C
InChIInChI=1S/C19H32N2O2S/c1-13(2)21(14(3)4)18(22)20-24(23,19(7,8)9)17-11-10-15(5)16(6)12-17/h10-14H,1-9H3/t24-/m0/s1
InChIKeyIUBSFYLNQSREIB-DEOSSOPVSA-N
XLogP5.17
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(tert-butyl-fluoro-oxo-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea
CID 169174386
2-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpropanamide
CID 86992879
1,2-dimethyl-4-propan-2-ylsulfonylbenzene
CID 58551166
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61141889
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234504
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine
CID 116853145
tris(3,4-dimethylbenzenesulfonate);indium(3+)
CID 18547268
1,2-dimethyl-4-methylsulfonylbenzene;ethane
CID 142336805

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(3,4-dimethylphenyl)-oxo-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-[tert-butyl-(3,4-dimethylphenyl)-oxo-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea (CID 176774376) is 3-[tert-butyl-(3,4-dimethylphenyl)-oxo-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-[tert-butyl-(3,4-dimethylphenyl)-oxo-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-[tert-butyl-(3,4-dimethylphenyl)-oxo-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea is Cc1ccc([S@@](=O)(=NC(=O)N(C(C)C)C(C)C)C(C)(C)C)cc1C.
What is the InChIKey of 3-[tert-butyl-(3,4-dimethylphenyl)-oxo-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea?
The InChIKey is IUBSFYLNQSREIB-DEOSSOPVSA-N. The full InChI is InChI=1S/C19H32N2O2S/c1-13(2)21(14(3)4)18(22)20-24(23,19(7,8)9)17-11-10-15(5)16(6)12-17/h10-14H,1-9H3/t24-/m0/s1.
What are the key properties of 3-[tert-butyl-(3,4-dimethylphenyl)-oxo-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea?
3-[tert-butyl-(3,4-dimethylphenyl)-oxo-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea has a molecular weight of 352.54 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(3,4-dimethylphenyl)-oxo-λ6-sulfanylidene]-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 176774376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).