(4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate

C20H33NO2S — CID 123249146

IUPAC(4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate
SMILESCCC(C)c1ccc(COC(=O)NCCCSC(C)(C)CC)cc1
InChIInChI=1S/C20H33NO2S/c1-6-16(3)18-11-9-17(10-12-18)15-23-19(22)21-13-8-14-24-20(4,5)7-2/h9-12,16H,6-8,13-15H2,1-5H3,(H,21,22)
InChIKeyLQYHAOQPTUHOPG-UHFFFAOYSA-N
MW351.56 g/mol
LogP5.74
Rot. Bonds10

About (4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate

(4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate (PubChem CID 123249146) has the molecular formula C20H33NO2S and a molecular weight of 351.56 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate
PubChem CID123249146
Molecular FormulaC20H33NO2S
Molecular Weight351.56 g/mol
Exact Mass351.22
IUPAC Name(4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate
SMILESCCC(C)c1ccc(COC(=O)NCCCSC(C)(C)CC)cc1
InChIInChI=1S/C20H33NO2S/c1-6-16(3)18-11-9-17(10-12-18)15-23-19(22)21-13-8-14-24-20(4,5)7-2/h9-12,16H,6-8,13-15H2,1-5H3,(H,21,22)
InChIKeyLQYHAOQPTUHOPG-UHFFFAOYSA-N
XLogP5.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-(4-butan-2-ylphenyl)ethyl]carbamate
CID 115190710
(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 20826531
methyl (2S)-2-ethyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 58058033
(4-propan-2-ylphenyl)methyl N-[2-[acetyl(methyl)amino]ethyl]carbamate
CID 178047319
(4-butan-2-ylphenyl)methyl 3,4-dihydroxybenzoate;methyl 2,2-dimethylbutanoate
CID 90875258
4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
CID 141473259
(4-tert-butylphenyl)methyl N-[2-(dimethylamino)ethyl]carbamate
CID 170086914
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
(4-aminophenyl)methyl N-propylcarbamate
CID 142910481
N-[(4-butan-2-ylphenyl)methyl]-2-hydroxy-2-methylpropanamide
CID 115178737
benzyl N-(6-methylheptyl)carbamate
CID 59918495

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate?
The IUPAC name of (4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate (CID 123249146) is (4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate.
What is the SMILES notation for (4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate?
The canonical SMILES for (4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate is CCC(C)c1ccc(COC(=O)NCCCSC(C)(C)CC)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate?
The InChIKey is LQYHAOQPTUHOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2S/c1-6-16(3)18-11-9-17(10-12-18)15-23-19(22)21-13-8-14-24-20(4,5)7-2/h9-12,16H,6-8,13-15H2,1-5H3,(H,21,22).
What are the key properties of (4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate?
(4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate has a molecular weight of 351.56 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)methyl N-[3-(2-methylbutan-2-ylsulfanyl)propyl]carbamate is sourced from PubChem (CID 123249146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).