2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile

C7H9N3S — CID 79421779

IUPAC2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile
SMILESCN(CC#N)Cc1nccs1
InChIInChI=1S/C7H9N3S/c1-10(4-2-8)6-7-9-3-5-11-7/h3,5H,4,6H2,1H3
InChIKeyLXNJIZXLLMJQAW-UHFFFAOYSA-N
MW167.24 g/mol
LogP1.10
Rot. Bonds3

About 2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile

2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile (PubChem CID 79421779) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile
PubChem CID79421779
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile
SMILESCN(CC#N)Cc1nccs1
InChIInChI=1S/C7H9N3S/c1-10(4-2-8)6-7-9-3-5-11-7/h3,5H,4,6H2,1H3
InChIKeyLXNJIZXLLMJQAW-UHFFFAOYSA-N
XLogP1.10
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 51.10
H-Bond Donors ≤ 50
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-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile?
The IUPAC name of 2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile (CID 79421779) is 2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile.
What is the SMILES notation for 2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile?
The canonical SMILES for 2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile is CN(CC#N)Cc1nccs1.
What is the InChIKey of 2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile?
The InChIKey is LXNJIZXLLMJQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-10(4-2-8)6-7-9-3-5-11-7/h3,5H,4,6H2,1H3.
What are the key properties of 2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile?
2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile has a molecular weight of 167.24 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile is sourced from PubChem (CID 79421779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).