methyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide

C10H9N3S — CID 45077325

IUPACmethyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide
SMILESCc1ccc2nc(N(C)C#N)sc2c1
InChIInChI=1S/C10H9N3S/c1-7-3-4-8-9(5-7)14-10(12-8)13(2)6-11/h3-5H,1-2H3
InChIKeyLNZQEQBWMWIFOC-UHFFFAOYSA-N
MW203.27 g/mol
LogP2.52
Rot. Bonds1

About methyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide

methyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide (PubChem CID 45077325) has the molecular formula C10H9N3S and a molecular weight of 203.27 g/mol. Its IUPAC name is methyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide.

Molecular Properties

Compound Namemethyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide
PubChem CID45077325
Molecular FormulaC10H9N3S
Molecular Weight203.27 g/mol
Exact Mass203.05
IUPAC Namemethyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide
SMILESCc1ccc2nc(N(C)C#N)sc2c1
InChIInChI=1S/C10H9N3S/c1-7-3-4-8-9(5-7)14-10(12-8)13(2)6-11/h3-5H,1-2H3
InChIKeyLNZQEQBWMWIFOC-UHFFFAOYSA-N
XLogP2.52
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)hydroxylamine
CID 45077125
N-cyclohexyl-N,6-dimethyl-1,3-benzothiazol-2-amine
CID 130399393
2-[methyl-(6-methyl-1,3-benzothiazol-2-yl)amino]acetic acid
CID 56724774
N,6-dimethyl-N-(pyridin-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 171702591
2-fluoro-6-methyl-1,3-benzothiazole
CID 23270279
2-chloro-6-methyl-1,3-benzothiazole
CID 2049866
2-iodo-6-methyl-1,3-benzothiazole
CID 90078540
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195
N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922926
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 107926862
2-N-(3,5-dimethylphenyl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63405939

Frequently Asked Questions

What is the IUPAC name of methyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide?
The IUPAC name of methyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide (CID 45077325) is methyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide.
What is the SMILES notation for methyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide?
The canonical SMILES for methyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide is Cc1ccc2nc(N(C)C#N)sc2c1.
What is the InChIKey of methyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide?
The InChIKey is LNZQEQBWMWIFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S/c1-7-3-4-8-9(5-7)14-10(12-8)13(2)6-11/h3-5H,1-2H3.
What are the key properties of methyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide?
methyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide has a molecular weight of 203.27 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(6-methyl-1,3-benzothiazol-2-yl)cyanamide is sourced from PubChem (CID 45077325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).