2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine

C14H15N3OS — CID 63231406

IUPAC2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine
SMILESCc1ccc(CN(C)c2nc3ccc(N)cc3s2)o1
InChIInChI=1S/C14H15N3OS/c1-9-3-5-11(18-9)8-17(2)14-16-12-6-4-10(15)7-13(12)19-14/h3-7H,8,15H2,1-2H3
InChIKeyZFBHQMLRESJAEP-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.42
Rot. Bonds3

About 2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine

2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine (PubChem CID 63231406) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine
PubChem CID63231406
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine
SMILESCc1ccc(CN(C)c2nc3ccc(N)cc3s2)o1
InChIInChI=1S/C14H15N3OS/c1-9-3-5-11(18-9)8-17(2)14-16-12-6-4-10(15)7-13(12)19-14/h3-7H,8,15H2,1-2H3
InChIKeyZFBHQMLRESJAEP-UHFFFAOYSA-N
XLogP3.42
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-methyl-2-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-2,6-diamine
CID 55174185
2-N-[(2-chlorophenyl)methyl]-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63231007
2-N-(cyclopropylmethyl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63231248
2-N-[3-(diethylamino)propyl]-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 68770772
3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile
CID 63231223
2-N-(3,5-dimethylphenyl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63405939
4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]quinoline-4,7-diamine
CID 103000432
2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63233465
2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1,3-benzothiazole-2,6-diamine
CID 63231299
4-bromo-2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]benzene-1,2-diamine
CID 65343166
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carbaldehyde
CID 62764045
2-[(6-amino-1,3-benzothiazol-2-yl)-(cyanomethyl)amino]acetonitrile
CID 63231234

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine (CID 63231406) is 2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine is Cc1ccc(CN(C)c2nc3ccc(N)cc3s2)o1.
What is the InChIKey of 2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine?
The InChIKey is ZFBHQMLRESJAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-9-3-5-11(18-9)8-17(2)14-16-12-6-4-10(15)7-13(12)19-14/h3-7H,8,15H2,1-2H3.
What are the key properties of 2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine?
2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine has a molecular weight of 273.36 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 63231406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).