5-N-(3-methoxypropyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine

C12H17N3OS — CID 55141849

IUPAC5-N-(3-methoxypropyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine
SMILESCOCCCN(C)c1ccc2scnc2c1N
InChIInChI=1S/C12H17N3OS/c1-15(6-3-7-16-2)9-4-5-10-12(11(9)13)14-8-17-10/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyMIQFVDPNUWDFRW-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.35
Rot. Bonds5

About 5-N-(3-methoxypropyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine

5-N-(3-methoxypropyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine (PubChem CID 55141849) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 5-N-(3-methoxypropyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(3-methoxypropyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine
PubChem CID55141849
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name5-N-(3-methoxypropyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine
SMILESCOCCCN(C)c1ccc2scnc2c1N
InChIInChI=1S/C12H17N3OS/c1-15(6-3-7-16-2)9-4-5-10-12(11(9)13)14-8-17-10/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyMIQFVDPNUWDFRW-UHFFFAOYSA-N
XLogP2.35
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine
CID 43451418
5-N-(cyclobutylmethyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine
CID 62861479
5-[2-(3-methoxypropoxy)ethoxy]-1,3-benzothiazol-4-amine
CID 103176807
3-[(4-amino-1,3-benzothiazol-5-yl)-propan-2-ylamino]propan-1-ol
CID 54993234
5-N-methyl-5-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-4,5-diamine
CID 43563381
5-N-(4-ethylcyclohexyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine
CID 63403100
5-N-cyclopropyl-5-N-ethyl-1,3-benzothiazole-4,5-diamine
CID 43451401
1-N-(3-methoxypropyl)-1-N,2-dimethylbenzene-1,4-diamine
CID 62985550
2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid
CID 115545998
5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine
CID 62978278
3-N-(3-methoxypropyl)-3-N,2-dimethylbenzene-1,3-diamine
CID 63062749
2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid
CID 83206917

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-methoxypropyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-(3-methoxypropyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine (CID 55141849) is 5-N-(3-methoxypropyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-(3-methoxypropyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-(3-methoxypropyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine is COCCCN(C)c1ccc2scnc2c1N.
What is the InChIKey of 5-N-(3-methoxypropyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine?
The InChIKey is MIQFVDPNUWDFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-15(6-3-7-16-2)9-4-5-10-12(11(9)13)14-8-17-10/h4-5,8H,3,6-7,13H2,1-2H3.
What are the key properties of 5-N-(3-methoxypropyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine?
5-N-(3-methoxypropyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine has a molecular weight of 251.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-methoxypropyl)-5-N-methyl-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 55141849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).