5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine

C16H25N3S — CID 63406160

IUPAC5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCCCCN(c1cc2nc(C)sc2cc1N)C(C)CC
InChIInChI=1S/C16H25N3S/c1-5-7-8-19(11(3)6-2)15-10-14-16(9-13(15)17)20-12(4)18-14/h9-11H,5-8,17H2,1-4H3
InChIKeyCMWPBVXIZFGFSI-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.59
Rot. Bonds6

About 5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine

5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine (PubChem CID 63406160) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine
PubChem CID63406160
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCCCCN(c1cc2nc(C)sc2cc1N)C(C)CC
InChIInChI=1S/C16H25N3S/c1-5-7-8-19(11(3)6-2)15-10-14-16(9-13(15)17)20-12(4)18-14/h9-11H,5-8,17H2,1-4H3
InChIKeyCMWPBVXIZFGFSI-UHFFFAOYSA-N
XLogP4.59
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine (CID 63406160) is 5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine is CCCCN(c1cc2nc(C)sc2cc1N)C(C)CC.
What is the InChIKey of 5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine?
The InChIKey is CMWPBVXIZFGFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-5-7-8-19(11(3)6-2)15-10-14-16(9-13(15)17)20-12(4)18-14/h9-11H,5-8,17H2,1-4H3.
What are the key properties of 5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine?
5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine has a molecular weight of 291.46 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 63406160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).