N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C16H20N2S2 — CID 66096142

IUPACN-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(CSc3ccccc3C)sc21
InChIInChI=1S/C16H20N2S2/c1-11-6-3-4-9-14(11)19-10-15-18-13-8-5-7-12(17-2)16(13)20-15/h3-4,6,9,12,17H,5,7-8,10H2,1-2H3
InChIKeyXUQBXVLCQWWNIR-UHFFFAOYSA-N
MW304.48 g/mol
LogP4.34
Rot. Bonds4

About N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 66096142) has the molecular formula C16H20N2S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound NameN-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID66096142
Molecular FormulaC16H20N2S2
Molecular Weight304.48 g/mol
Exact Mass304.11
IUPAC NameN-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(CSc3ccccc3C)sc21
InChIInChI=1S/C16H20N2S2/c1-11-6-3-4-9-14(11)19-10-15-18-13-8-5-7-12(17-2)16(13)20-15/h3-4,6,9,12,17H,5,7-8,10H2,1-2H3
InChIKeyXUQBXVLCQWWNIR-UHFFFAOYSA-N
XLogP4.34
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 66096142) is N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CNC1CCCc2nc(CSc3ccccc3C)sc21.
What is the InChIKey of N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is XUQBXVLCQWWNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S2/c1-11-6-3-4-9-14(11)19-10-15-18-13-8-5-7-12(17-2)16(13)20-15/h3-4,6,9,12,17H,5,7-8,10H2,1-2H3.
What are the key properties of N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 304.48 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 66096142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).