N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine

C13H18N2S — CID 656160

IUPACN-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
SMILESCc1cccc(C)c1NC1=NCCCCS1
InChIInChI=1S/C13H18N2S/c1-10-6-5-7-11(2)12(10)15-13-14-8-3-4-9-16-13/h5-7H,3-4,8-9H2,1-2H3,(H,14,15)
InChIKeyIZAXYXMZMUZZPQ-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.60
Rot. Bonds1

About N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine

N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine (PubChem CID 656160) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
PubChem CID656160
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC NameN-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
SMILESCc1cccc(C)c1NC1=NCCCCS1
InChIInChI=1S/C13H18N2S/c1-10-6-5-7-11(2)12(10)15-13-14-8-3-4-9-16-13/h5-7H,3-4,8-9H2,1-2H3,(H,14,15)
InChIKeyIZAXYXMZMUZZPQ-UHFFFAOYSA-N
XLogP3.60
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The IUPAC name of N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine (CID 656160) is N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The canonical SMILES for N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine is Cc1cccc(C)c1NC1=NCCCCS1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The InChIKey is IZAXYXMZMUZZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-10-6-5-7-11(2)12(10)15-13-14-8-3-4-9-16-13/h5-7H,3-4,8-9H2,1-2H3,(H,14,15).
What are the key properties of N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine has a molecular weight of 234.37 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine is sourced from PubChem (CID 656160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).