1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea

C14H22N2OS — CID 110776093

IUPAC1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea
SMILESCSc1ccc(CCNC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C14H22N2OS/c1-14(2,3)16-13(17)15-10-9-11-5-7-12(18-4)8-6-11/h5-8H,9-10H2,1-4H3,(H2,15,16,17)
InChIKeyRPDDMXQFELXPLM-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.05
Rot. Bonds4

About 1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea

1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea (PubChem CID 110776093) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea
PubChem CID110776093
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea
SMILESCSc1ccc(CCNC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C14H22N2OS/c1-14(2,3)16-13(17)15-10-9-11-5-7-12(18-4)8-6-11/h5-8H,9-10H2,1-4H3,(H2,15,16,17)
InChIKeyRPDDMXQFELXPLM-UHFFFAOYSA-N
XLogP3.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 110776095
1-methyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 115169381
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
(2S)-2-amino-4-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]pentanamide
CID 110482514
1-tert-butyl-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 110775669
(E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 115177285
1-tert-butyl-3-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]urea
CID 110776173
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699452
2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 98015373
N-tert-butyl-2-[(4-methylsulfanylphenyl)methylamino]acetamide
CID 47124680

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea (CID 110776093) is 1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea is CSc1ccc(CCNC(=O)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea?
The InChIKey is RPDDMXQFELXPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-14(2,3)16-13(17)15-10-9-11-5-7-12(18-4)8-6-11/h5-8H,9-10H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea?
1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea has a molecular weight of 266.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea is sourced from PubChem (CID 110776093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).