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

C17H20FN3O2S2 — CID 59250588

IUPACtert-butyl N-[(4S)-4-(2-fluoro-5-isothiocyanatophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(N=C=S)ccc2F)CCS1
InChIInChI=1S/C17H20FN3O2S2/c1-16(2,3)23-15(22)20-14-21-17(4,7-8-25-14)12-9-11(19-10-24)5-6-13(12)18/h5-6,9H,7-8H2,1-4H3,(H,20,21,22)/t17-/m0/s1
InChIKeyLDZWERRDDPMWCU-KRWDZBQOSA-N
MW381.50 g/mol
LogP4.79
Rot. Bonds2

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

tert-butyl N-[(4S)-4-(2-fluoro-5-isothiocyanatophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate (PubChem CID 59250588) has the molecular formula C17H20FN3O2S2 and a molecular weight of 381.50 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-(2-fluoro-5-isothiocyanatophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-(2-fluoro-5-isothiocyanatophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
PubChem CID59250588
Molecular FormulaC17H20FN3O2S2
Molecular Weight381.50 g/mol
Exact Mass381.10
IUPAC Nametert-butyl N-[(4S)-4-(2-fluoro-5-isothiocyanatophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(N=C=S)ccc2F)CCS1
InChIInChI=1S/C17H20FN3O2S2/c1-16(2,3)23-15(22)20-14-21-17(4,7-8-25-14)12-9-11(19-10-24)5-6-13(12)18/h5-6,9H,7-8H2,1-4H3,(H,20,21,22)/t17-/m0/s1
InChIKeyLDZWERRDDPMWCU-KRWDZBQOSA-N
XLogP4.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-(2-fluoro-5-isothiocyanatophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-(2-fluoro-5-isothiocyanatophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate (CID 59250588) is tert-butyl N-[(4S)-4-(2-fluoro-5-isothiocyanatophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-(2-fluoro-5-isothiocyanatophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-(2-fluoro-5-isothiocyanatophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(N=C=S)ccc2F)CCS1.
What is the InChIKey of tert-butyl N-[(4S)-4-(2-fluoro-5-isothiocyanatophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
The InChIKey is LDZWERRDDPMWCU-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20FN3O2S2/c1-16(2,3)23-15(22)20-14-21-17(4,7-8-25-14)12-9-11(19-10-24)5-6-13(12)18/h5-6,9H,7-8H2,1-4H3,(H,20,21,22)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-(2-fluoro-5-isothiocyanatophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate?
tert-butyl N-[(4S)-4-(2-fluoro-5-isothiocyanatophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate has a molecular weight of 381.50 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-(2-fluoro-5-isothiocyanatophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate is sourced from PubChem (CID 59250588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).