2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile

C11H11N3S — CID 134194948

IUPAC2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile
SMILESCc1cc(C)c2sc(NCC#N)nc2c1
InChIInChI=1S/C11H11N3S/c1-7-5-8(2)10-9(6-7)14-11(15-10)13-4-3-12/h5-6H,4H2,1-2H3,(H,13,14)
InChIKeyULQUAFWHCDAYDM-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.85
Rot. Bonds2

About 2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile

2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile (PubChem CID 134194948) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile
PubChem CID134194948
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile
SMILESCc1cc(C)c2sc(NCC#N)nc2c1
InChIInChI=1S/C11H11N3S/c1-7-5-8(2)10-9(6-7)14-11(15-10)13-4-3-12/h5-6H,4H2,1-2H3,(H,13,14)
InChIKeyULQUAFWHCDAYDM-UHFFFAOYSA-N
XLogP2.85
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile?
The IUPAC name of 2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile (CID 134194948) is 2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile.
What is the SMILES notation for 2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile?
The canonical SMILES for 2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile is Cc1cc(C)c2sc(NCC#N)nc2c1.
What is the InChIKey of 2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile?
The InChIKey is ULQUAFWHCDAYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-7-5-8(2)10-9(6-7)14-11(15-10)13-4-3-12/h5-6H,4H2,1-2H3,(H,13,14).
What are the key properties of 2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile?
2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile has a molecular weight of 217.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]acetonitrile is sourced from PubChem (CID 134194948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).