N-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine

C11H15BrN2S2 — CID 136948835

IUPACN-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine
SMILESCC1CS/C(=N\Cc2cc(Br)cs2)NC1C
InChIInChI=1S/C11H15BrN2S2/c1-7-5-16-11(14-8(7)2)13-4-10-3-9(12)6-15-10/h3,6-8H,4-5H2,1-2H3,(H,13,14)
InChIKeyNBBHNRUQRTZKKE-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.73
Rot. Bonds2

About N-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine

N-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine (PubChem CID 136948835) has the molecular formula C11H15BrN2S2 and a molecular weight of 319.29 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine
PubChem CID136948835
Molecular FormulaC11H15BrN2S2
Molecular Weight319.29 g/mol
Exact Mass317.99
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine
SMILESCC1CS/C(=N\Cc2cc(Br)cs2)NC1C
InChIInChI=1S/C11H15BrN2S2/c1-7-5-16-11(14-8(7)2)13-4-10-3-9(12)6-15-10/h3,6-8H,4-5H2,1-2H3,(H,13,14)
InChIKeyNBBHNRUQRTZKKE-UHFFFAOYSA-N
XLogP3.73
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747178
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine
CID 136993619
N-(2-ethylbutyl)-4,5-dimethyl-1,3-thiazinan-2-imine
CID 136960712
4,5-dimethyl-N-(2-methylsulfanylethyl)-1,3-thiazinan-2-imine
CID 136948828
4,5-dimethyl-N-[(1-methylcyclobutyl)methyl]-1,3-thiazinan-2-imine
CID 136879360
4,5-dimethyl-N-(2-phenylpropyl)-1,3-thiazinan-2-imine
CID 136948902
N-(3-ethyl-2-methylcyclopentyl)-4,5-dimethyl-1,3-thiazinan-2-imine
CID 137002769
N-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-N-methylpropan-2-amine
CID 136948792
4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazinan-2-imine
CID 136948806
N-(5-methoxypentyl)-4,5-dimethyl-1,3-thiazinan-2-imine
CID 136857894
N-[(1,1-dioxothiolan-3-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine
CID 137002756
N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 55218464

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine (CID 136948835) is N-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine is CC1CS/C(=N\Cc2cc(Br)cs2)NC1C.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine?
The InChIKey is NBBHNRUQRTZKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S2/c1-7-5-16-11(14-8(7)2)13-4-10-3-9(12)6-15-10/h3,6-8H,4-5H2,1-2H3,(H,13,14).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine?
N-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine has a molecular weight of 319.29 g/mol, XLogP of 3.73, 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]-4,5-dimethyl-1,3-thiazinan-2-imine is sourced from PubChem (CID 136948835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).