7-N,7-N-dipropyl-2-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-2,7-diamine

C22H29N3S — CID 58896519

IUPAC7-N,7-N-dipropyl-2-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-2,7-diamine
SMILESCCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)sc12
InChIInChI=1S/C22H29N3S/c1-6-11-25(12-7-2)19-10-8-9-18-21(19)26-22(23-18)24-20-16(4)13-15(3)14-17(20)5/h8-10,13-14H,6-7,11-12H2,1-5H3,(H,23,24)
InChIKeyNZLAOXKEMLYLIA-UHFFFAOYSA-N
MW367.56 g/mol
LogP6.59
Rot. Bonds7

About 7-N,7-N-dipropyl-2-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-2,7-diamine

7-N,7-N-dipropyl-2-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-2,7-diamine (PubChem CID 58896519) has the molecular formula C22H29N3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 7-N,7-N-dipropyl-2-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name7-N,7-N-dipropyl-2-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-2,7-diamine
PubChem CID58896519
Molecular FormulaC22H29N3S
Molecular Weight367.56 g/mol
Exact Mass367.21
IUPAC Name7-N,7-N-dipropyl-2-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-2,7-diamine
SMILESCCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)sc12
InChIInChI=1S/C22H29N3S/c1-6-11-25(12-7-2)19-10-8-9-18-21(19)26-22(23-18)24-20-16(4)13-15(3)14-17(20)5/h8-10,13-14H,6-7,11-12H2,1-5H3,(H,23,24)
InChIKeyNZLAOXKEMLYLIA-UHFFFAOYSA-N
XLogP6.59
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.56
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-N,7-N-dipropyl-2-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 7-N,7-N-dipropyl-2-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-2,7-diamine (CID 58896519) is 7-N,7-N-dipropyl-2-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 7-N,7-N-dipropyl-2-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 7-N,7-N-dipropyl-2-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-2,7-diamine is CCCN(CCC)c1cccc2nc(Nc3c(C)cc(C)cc3C)sc12.
What is the InChIKey of 7-N,7-N-dipropyl-2-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-2,7-diamine?
The InChIKey is NZLAOXKEMLYLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3S/c1-6-11-25(12-7-2)19-10-8-9-18-21(19)26-22(23-18)24-20-16(4)13-15(3)14-17(20)5/h8-10,13-14H,6-7,11-12H2,1-5H3,(H,23,24).
What are the key properties of 7-N,7-N-dipropyl-2-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-2,7-diamine?
7-N,7-N-dipropyl-2-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-2,7-diamine has a molecular weight of 367.56 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,7-N-dipropyl-2-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 58896519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).