tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate

C17H23BrN2O2S — CID 67025378

IUPACtert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
SMILESC[C@@H]1C[C@@](C)(c2cccc(Br)c2)SC(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C17H23BrN2O2S/c1-11-10-17(5,12-7-6-8-13(18)9-12)23-14(19-11)20-15(21)22-16(2,3)4/h6-9,11H,10H2,1-5H3,(H,19,20,21)/t11-,17+/m1/s1
InChIKeyHNLLPRRBNFYONM-DIFFPNOSSA-N
MW399.35 g/mol
LogP5.07
Rot. Bonds1

About tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate

tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate (PubChem CID 67025378) has the molecular formula C17H23BrN2O2S and a molecular weight of 399.35 g/mol. Its IUPAC name is tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
PubChem CID67025378
Molecular FormulaC17H23BrN2O2S
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC Nametert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
SMILESC[C@@H]1C[C@@](C)(c2cccc(Br)c2)SC(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C17H23BrN2O2S/c1-11-10-17(5,12-7-6-8-13(18)9-12)23-14(19-11)20-15(21)22-16(2,3)4/h6-9,11H,10H2,1-5H3,(H,19,20,21)/t11-,17+/m1/s1
InChIKeyHNLLPRRBNFYONM-DIFFPNOSSA-N
XLogP5.07
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.35
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4S,6S)-6-(3-bromophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
CID 67025371
tert-butyl N-[(4S,6S)-6-(3-bromo-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-6-methyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate
CID 67025358
tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate
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methyl 1-(3-bromophenyl)-2-methylcyclopropane-1-carboxylate
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tert-butyl 4-(3-bromophenyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
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1-(3-bromophenyl)-2-methylcyclopropane-1-carboxylic acid
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tert-butyl N-[(4aS,11bS)-10-bromo-11b-methyl-4,4a,5,6-tetrahydro-[1]benzoxepino[5,4-d][1,3]thiazin-2-yl]carbamate
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tert-butyl N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)carbamate
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tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
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tert-butyl N-(6-bromo-3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
CID 130067133
tert-butyl N-[(4aR,6R,7aR)-6-fluoro-7a-(2-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834662
tert-butyl N-[(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate (CID 67025378) is tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate is C[C@@H]1C[C@@](C)(c2cccc(Br)c2)SC(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate?
The InChIKey is HNLLPRRBNFYONM-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H23BrN2O2S/c1-11-10-17(5,12-7-6-8-13(18)9-12)23-14(19-11)20-15(21)22-16(2,3)4/h6-9,11H,10H2,1-5H3,(H,19,20,21)/t11-,17+/m1/s1.
What are the key properties of tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate?
tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate has a molecular weight of 399.35 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,6S)-6-(3-bromophenyl)-4,6-dimethyl-4,5-dihydro-1,3-thiazin-2-yl]carbamate is sourced from PubChem (CID 67025378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).