2-N-(4-methoxyphenyl)-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

C15H19N3OS — CID 62750691

IUPAC2-N-(4-methoxyphenyl)-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCOc1ccc(N(C)c2nc3c(s2)C(N)CCC3)cc1
InChIInChI=1S/C15H19N3OS/c1-18(10-6-8-11(19-2)9-7-10)15-17-13-5-3-4-12(16)14(13)20-15/h6-9,12H,3-5,16H2,1-2H3
InChIKeyVKDLLFOQAFICAB-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.26
Rot. Bonds3

About 2-N-(4-methoxyphenyl)-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

2-N-(4-methoxyphenyl)-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 62750691) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-N-(4-methoxyphenyl)-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-(4-methoxyphenyl)-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID62750691
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-N-(4-methoxyphenyl)-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCOc1ccc(N(C)c2nc3c(s2)C(N)CCC3)cc1
InChIInChI=1S/C15H19N3OS/c1-18(10-6-8-11(19-2)9-7-10)15-17-13-5-3-4-12(16)14(13)20-15/h6-9,12H,3-5,16H2,1-2H3
InChIKeyVKDLLFOQAFICAB-UHFFFAOYSA-N
XLogP3.26
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxyphenyl)-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-(4-methoxyphenyl)-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 62750691) is 2-N-(4-methoxyphenyl)-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 2-N-(4-methoxyphenyl)-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-(4-methoxyphenyl)-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is COc1ccc(N(C)c2nc3c(s2)C(N)CCC3)cc1.
What is the InChIKey of 2-N-(4-methoxyphenyl)-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is VKDLLFOQAFICAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-18(10-6-8-11(19-2)9-7-10)15-17-13-5-3-4-12(16)14(13)20-15/h6-9,12H,3-5,16H2,1-2H3.
What are the key properties of 2-N-(4-methoxyphenyl)-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
2-N-(4-methoxyphenyl)-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine has a molecular weight of 289.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxyphenyl)-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62750691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).