3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol

C13H19N3OS2 — CID 106154920

IUPAC3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1cc2nc(C)sc2cc1N
InChIInChI=1S/C13H19N3OS2/c1-7(13(6-17)18-3)15-10-5-11-12(4-9(10)14)19-8(2)16-11/h4-5,7,13,15,17H,6,14H2,1-3H3
InChIKeyMDTDPOJDTAOHBF-UHFFFAOYSA-N
MW297.45 g/mol
LogP2.71
Rot. Bonds5

About 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol

3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol (PubChem CID 106154920) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol
PubChem CID106154920
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Name3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1cc2nc(C)sc2cc1N
InChIInChI=1S/C13H19N3OS2/c1-7(13(6-17)18-3)15-10-5-11-12(4-9(10)14)19-8(2)16-11/h4-5,7,13,15,17H,6,14H2,1-3H3
InChIKeyMDTDPOJDTAOHBF-UHFFFAOYSA-N
XLogP2.71
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol (CID 106154920) is 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)Nc1cc2nc(C)sc2cc1N.
What is the InChIKey of 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is MDTDPOJDTAOHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS2/c1-7(13(6-17)18-3)15-10-5-11-12(4-9(10)14)19-8(2)16-11/h4-5,7,13,15,17H,6,14H2,1-3H3.
What are the key properties of 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol?
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 297.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106154920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).