2-methyl-1,3-benzothiazole-5,6-diamine

C8H9N3S — CID 43450604

IUPAC2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(N)c(N)cc2s1
InChIInChI=1S/C8H9N3S/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,9-10H2,1H3
InChIKeyMROFAQJYRDSJQO-UHFFFAOYSA-N
MW179.25 g/mol
LogP1.77
Rot. Bonds

About 2-methyl-1,3-benzothiazole-5,6-diamine

2-methyl-1,3-benzothiazole-5,6-diamine (PubChem CID 43450604) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 2-methyl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name2-methyl-1,3-benzothiazole-5,6-diamine
PubChem CID43450604
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(N)c(N)cc2s1
InChIInChI=1S/C8H9N3S/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,9-10H2,1H3
InChIKeyMROFAQJYRDSJQO-UHFFFAOYSA-N
XLogP1.77
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-1,3-benzothiazol-5-amine
CID 46912036
5-amino-2-methyl-1,3-benzothiazole-6-thiol
CID 142933865
2-methyl-6-phenyl-1,3-benzothiazol-5-amine
CID 58470111
2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine
CID 43450525
2-methyl-5-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-amine
CID 43382954
2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine
CID 43587843
4-(2-methyl-1,3-benzothiazol-5-yl)aniline
CID 59283005
5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-1,3-benzothiazol-6-amine
CID 43581384
5-N,5-N-dibutyl-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450495
5-N-[1-(dimethylamino)propan-2-yl]-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine
CID 103187574
5-heptoxy-2-methyl-1,3-benzothiazol-6-amine
CID 43450718
5-(4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine
CID 43450665

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 2-methyl-1,3-benzothiazole-5,6-diamine (CID 43450604) is 2-methyl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 2-methyl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 2-methyl-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(N)c(N)cc2s1.
What is the InChIKey of 2-methyl-1,3-benzothiazole-5,6-diamine?
The InChIKey is MROFAQJYRDSJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,9-10H2,1H3.
What are the key properties of 2-methyl-1,3-benzothiazole-5,6-diamine?
2-methyl-1,3-benzothiazole-5,6-diamine has a molecular weight of 179.25 g/mol, XLogP of 1.77, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 43450604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).