tert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate

C21H27FN2O2S — CID 168967015

IUPACtert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate
SMILESCCSc1cc(N(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)cc(C)c1N
InChIInChI=1S/C21H27FN2O2S/c1-6-27-18-12-17(11-14(2)19(18)23)24(20(25)26-21(3,4)5)13-15-7-9-16(22)10-8-15/h7-12H,6,13,23H2,1-5H3
InChIKeyUCRPJZGWPWPAJH-UHFFFAOYSA-N
MW390.52 g/mol
LogP5.77
Rot. Bonds5

About tert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate

tert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 168967015) has the molecular formula C21H27FN2O2S and a molecular weight of 390.52 g/mol. Its IUPAC name is tert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate
PubChem CID168967015
Molecular FormulaC21H27FN2O2S
Molecular Weight390.52 g/mol
Exact Mass390.18
IUPAC Nametert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate
SMILESCCSc1cc(N(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)cc(C)c1N
InChIInChI=1S/C21H27FN2O2S/c1-6-27-18-12-17(11-14(2)19(18)23)24(20(25)26-21(3,4)5)13-15-7-9-16(22)10-8-15/h7-12H,6,13,23H2,1-5H3
InChIKeyUCRPJZGWPWPAJH-UHFFFAOYSA-N
XLogP5.77
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-ethylsulfanyl-5-methyl-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 168966961
tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126705684
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
tert-butyl N-[2-amino-1-(4-fluorophenyl)ethyl]-N-methylcarbamate
CID 82023502
tert-butyl N-(2,3-dihydroxypropyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 18933347
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate
CID 89270445
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
ethyl 2-[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazol-4-yl]-2-methylpropanoate
CID 67378244
tert-butyl N-[1-(4-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 116860960
tert-butyl N-(2,3-dimethyl-1-propylpyrrolo[3,2-b]pyridin-7-yl)-N-[(4-fluorophenyl)methyl]carbamate
CID 68705994
2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid
CID 159386555

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate (CID 168967015) is tert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate is CCSc1cc(N(Cc2ccc(F)cc2)C(=O)OC(C)(C)C)cc(C)c1N.
What is the InChIKey of tert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is UCRPJZGWPWPAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2S/c1-6-27-18-12-17(11-14(2)19(18)23)24(20(25)26-21(3,4)5)13-15-7-9-16(22)10-8-15/h7-12H,6,13,23H2,1-5H3.
What are the key properties of tert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate?
tert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 390.52 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-amino-3-ethylsulfanyl-5-methylphenyl)-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 168967015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).