N-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine

C13H17BrN2S2 — CID 136747178

IUPACN-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESBrc1csc(C/N=C2/NC3CCCCC3CS2)c1
InChIInChI=1S/C13H17BrN2S2/c14-10-5-11(17-8-10)6-15-13-16-12-4-2-1-3-9(12)7-18-13/h5,8-9,12H,1-4,6-7H2,(H,15,16)
InChIKeyQRSXNVGCLICXDZ-UHFFFAOYSA-N
MW345.33 g/mol
LogP4.26
Rot. Bonds2

About N-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine

N-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136747178) has the molecular formula C13H17BrN2S2 and a molecular weight of 345.33 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136747178
Molecular FormulaC13H17BrN2S2
Molecular Weight345.33 g/mol
Exact Mass344.00
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESBrc1csc(C/N=C2/NC3CCCCC3CS2)c1
InChIInChI=1S/C13H17BrN2S2/c14-10-5-11(17-8-10)6-15-13-16-12-4-2-1-3-9(12)7-18-13/h5,8-9,12H,1-4,6-7H2,(H,15,16)
InChIKeyQRSXNVGCLICXDZ-UHFFFAOYSA-N
XLogP4.26
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136747178) is N-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is Brc1csc(C/N=C2/NC3CCCCC3CS2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is QRSXNVGCLICXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S2/c14-10-5-11(17-8-10)6-15-13-16-12-4-2-1-3-9(12)7-18-13/h5,8-9,12H,1-4,6-7H2,(H,15,16).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 345.33 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136747178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).