tert-butyl N-[4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate

C16H22FN3O2S — CID 59250547

IUPACtert-butyl N-[4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(C)(c2cc(N)ccc2F)CCS1
InChIInChI=1S/C16H22FN3O2S/c1-15(2,3)22-14(21)19-13-20-16(4,7-8-23-13)11-9-10(18)5-6-12(11)17/h5-6,9H,7-8,18H2,1-4H3,(H,19,20,21)
InChIKeyUFNOTCKKBPHSDE-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.64
Rot. Bonds1

About tert-butyl N-[4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate

tert-butyl N-[4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate (PubChem CID 59250547) has the molecular formula C16H22FN3O2S and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl N-[4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
PubChem CID59250547
Molecular FormulaC16H22FN3O2S
Molecular Weight339.44 g/mol
Exact Mass339.14
IUPAC Nametert-butyl N-[4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC(C)(c2cc(N)ccc2F)CCS1
InChIInChI=1S/C16H22FN3O2S/c1-15(2,3)22-14(21)19-13-20-16(4,7-8-23-13)11-9-10(18)5-6-12(11)17/h5-6,9H,7-8,18H2,1-4H3,(H,19,20,21)
InChIKeyUFNOTCKKBPHSDE-UHFFFAOYSA-N
XLogP3.64
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-6-(fluoromethyl)-4-methyl-1,3-oxazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89974823
tert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]ethyl]carbamate
CID 22981169
tert-butyl N-[2-[4-[[amino(ethylsulfanyl)methylidene]amino]-3-fluorophenyl]ethyl]carbamate
CID 22981171
N-(3-(S-(2-fluoroethyl)isothioureido)phenylmethyl)carbamic acid t-butyl ester
CID 22981259
tert-butyl N-[[5-[[amino(ethylsulfanyl)methylidene]amino]-2-fluorophenyl]methyl]carbamate
CID 22981340
N-[5-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-2-fluorophenyl]acetamide
CID 57627352
4-(5-Amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 57627404
tert-butyl N-[(4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 57827122
tert-butyl N-[(4aR,7aS)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 57827127
tert-butyl N-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-6-fluoro-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate
CID 57827132
tert-butyl N-[(4aS,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827145
tert-butyl N-[(4aS,6R,7aR)-7a-(5-amino-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 57827150

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate (CID 59250547) is tert-butyl N-[4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=NC(C)(c2cc(N)ccc2F)CCS1.
What is the InChIKey of tert-butyl N-[4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
The InChIKey is UFNOTCKKBPHSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2S/c1-15(2,3)22-14(21)19-13-20-16(4,7-8-23-13)11-9-10(18)5-6-12(11)17/h5-6,9H,7-8,18H2,1-4H3,(H,19,20,21).
What are the key properties of tert-butyl N-[4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
tert-butyl N-[4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate has a molecular weight of 339.44 g/mol, XLogP of 3.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate is sourced from PubChem (CID 59250547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).