1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea

C15H24N2OS — CID 110776095

IUPAC1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea
SMILESCSc1ccc(CCNC(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C15H24N2OS/c1-15(2,3)11-17-14(18)16-10-9-12-5-7-13(19-4)8-6-12/h5-8H,9-11H2,1-4H3,(H2,16,17,18)
InChIKeyCFAICGZOIIQTPH-UHFFFAOYSA-N
MW280.44 g/mol
LogP3.30
Rot. Bonds5

About 1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea

1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea (PubChem CID 110776095) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea
PubChem CID110776095
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea
SMILESCSc1ccc(CCNC(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C15H24N2OS/c1-15(2,3)11-17-14(18)16-10-9-12-5-7-13(19-4)8-6-12/h5-8H,9-11H2,1-4H3,(H2,16,17,18)
InChIKeyCFAICGZOIIQTPH-UHFFFAOYSA-N
XLogP3.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-dimethylpropyl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 110754997
1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 110776093
1-methyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 115169381
1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea
CID 110776126
N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 110790560
3-(methylamino)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 115153341
2-cyano-2-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 115175209
1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 110775671
2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 98015373
(2S)-2-amino-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]pentanamide
CID 110482514
1-[2-(4-fluorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 115575958
(E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 115177285

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea (CID 110776095) is 1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea is CSc1ccc(CCNC(=O)NCC(C)(C)C)cc1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea?
The InChIKey is CFAICGZOIIQTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-15(2,3)11-17-14(18)16-10-9-12-5-7-13(19-4)8-6-12/h5-8H,9-11H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea?
1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea has a molecular weight of 280.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea is sourced from PubChem (CID 110776095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).