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

C9H6N2S2 — CID 15147661

IUPAC(2-methyl-1,3-benzothiazol-6-yl) thiocyanate
SMILESCc1nc2ccc(SC#N)cc2s1
InChIInChI=1S/C9H6N2S2/c1-6-11-8-3-2-7(12-5-10)4-9(8)13-6/h2-4H,1H3
InChIKeyLODDEJZLBCPBIQ-UHFFFAOYSA-N
MW206.30 g/mol
LogP3.18
Rot. Bonds1

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

(2-methyl-1,3-benzothiazol-6-yl) thiocyanate (PubChem CID 15147661) has the molecular formula C9H6N2S2 and a molecular weight of 206.30 g/mol. Its IUPAC name is (2-methyl-1,3-benzothiazol-6-yl) thiocyanate.

Molecular Properties

Compound Name(2-methyl-1,3-benzothiazol-6-yl) thiocyanate
PubChem CID15147661
Molecular FormulaC9H6N2S2
Molecular Weight206.30 g/mol
Exact Mass206.00
IUPAC Name(2-methyl-1,3-benzothiazol-6-yl) thiocyanate
SMILESCc1nc2ccc(SC#N)cc2s1
InChIInChI=1S/C9H6N2S2/c1-6-11-8-3-2-7(12-5-10)4-9(8)13-6/h2-4H,1H3
InChIKeyLODDEJZLBCPBIQ-UHFFFAOYSA-N
XLogP3.18
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-N-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamate
CID 86647888
2-methyl-5-methylsulfanyl-1,3-benzothiazole
CID 10954473
2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate
CID 169128433
3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile
CID 116999885
1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile
CID 116993998
1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile
CID 116999861
[2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate
CID 87522506
(2-cyano-1,3-benzothiazol-6-yl) thiohypochlorite
CID 137458160
2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid
CID 87432094
2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
CID 150804150
6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile
CID 130063324
(2-amino-1,3-benzoxazol-6-yl) thiocyanate
CID 151351062

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzothiazol-6-yl) thiocyanate?
The IUPAC name of (2-methyl-1,3-benzothiazol-6-yl) thiocyanate (CID 15147661) is (2-methyl-1,3-benzothiazol-6-yl) thiocyanate.
What is the SMILES notation for (2-methyl-1,3-benzothiazol-6-yl) thiocyanate?
The canonical SMILES for (2-methyl-1,3-benzothiazol-6-yl) thiocyanate is Cc1nc2ccc(SC#N)cc2s1.
What is the InChIKey of (2-methyl-1,3-benzothiazol-6-yl) thiocyanate?
The InChIKey is LODDEJZLBCPBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S2/c1-6-11-8-3-2-7(12-5-10)4-9(8)13-6/h2-4H,1H3.
What are the key properties of (2-methyl-1,3-benzothiazol-6-yl) thiocyanate?
(2-methyl-1,3-benzothiazol-6-yl) thiocyanate has a molecular weight of 206.30 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzothiazol-6-yl) thiocyanate is sourced from PubChem (CID 15147661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).