2-[methyl-[(2-oxo-3H-1,3,4-thiadiazol-5-yl)methyl]amino]acetonitrile

C6H8N4OS — CID 130614589

IUPAC2-[methyl-[(2-oxo-3H-1,3,4-thiadiazol-5-yl)methyl]amino]acetonitrile
SMILESCN(CC#N)Cc1n[nH]c(=O)s1
InChIInChI=1S/C6H8N4OS/c1-10(3-2-7)4-5-8-9-6(11)12-5/h3-4H2,1H3,(H,9,11)
InChIKeyNSMVOYIGLZECRV-UHFFFAOYSA-N
MW184.22 g/mol
LogP-0.21
Rot. Bonds3

About 2-[methyl-[(2-oxo-3H-1,3,4-thiadiazol-5-yl)methyl]amino]acetonitrile

2-[methyl-[(2-oxo-3H-1,3,4-thiadiazol-5-yl)methyl]amino]acetonitrile (PubChem CID 130614589) has the molecular formula C6H8N4OS and a molecular weight of 184.22 g/mol. Its IUPAC name is 2-[methyl-[(2-oxo-3H-1,3,4-thiadiazol-5-yl)methyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[methyl-[(2-oxo-3H-1,3,4-thiadiazol-5-yl)methyl]amino]acetonitrile
PubChem CID130614589
Molecular FormulaC6H8N4OS
Molecular Weight184.22 g/mol
Exact Mass184.04
IUPAC Name2-[methyl-[(2-oxo-3H-1,3,4-thiadiazol-5-yl)methyl]amino]acetonitrile
SMILESCN(CC#N)Cc1n[nH]c(=O)s1
InChIInChI=1S/C6H8N4OS/c1-10(3-2-7)4-5-8-9-6(11)12-5/h3-4H2,1H3,(H,9,11)
InChIKeyNSMVOYIGLZECRV-UHFFFAOYSA-N
XLogP-0.21
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one
CID 130639109
2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetonitrile
CID 79421779
2-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl-methylamino]acetonitrile
CID 131177277
2-[(4-ethylphenyl)methyl-methylamino]acetonitrile
CID 60700013
2-[(1,4-dimethylpyrazol-5-yl)methyl-methylamino]acetonitrile
CID 130666817
2-[methyl-[(4-phenylphenyl)methyl]amino]acetonitrile
CID 115131083
2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile
CID 71869059
3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]propanenitrile
CID 78993770
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
2-[(2,2-dimethyl-4-oxoazetidin-1-yl)methyl-methylamino]acetonitrile
CID 130685452
2-[(5-bromofuran-3-yl)methyl-methylamino]acetonitrile
CID 130643808
2-[(3-chlorophenyl)methyl-methylamino]acetonitrile
CID 60699809

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-oxo-3H-1,3,4-thiadiazol-5-yl)methyl]amino]acetonitrile?
The IUPAC name of 2-[methyl-[(2-oxo-3H-1,3,4-thiadiazol-5-yl)methyl]amino]acetonitrile (CID 130614589) is 2-[methyl-[(2-oxo-3H-1,3,4-thiadiazol-5-yl)methyl]amino]acetonitrile.
What is the SMILES notation for 2-[methyl-[(2-oxo-3H-1,3,4-thiadiazol-5-yl)methyl]amino]acetonitrile?
The canonical SMILES for 2-[methyl-[(2-oxo-3H-1,3,4-thiadiazol-5-yl)methyl]amino]acetonitrile is CN(CC#N)Cc1n[nH]c(=O)s1.
What is the InChIKey of 2-[methyl-[(2-oxo-3H-1,3,4-thiadiazol-5-yl)methyl]amino]acetonitrile?
The InChIKey is NSMVOYIGLZECRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4OS/c1-10(3-2-7)4-5-8-9-6(11)12-5/h3-4H2,1H3,(H,9,11).
What are the key properties of 2-[methyl-[(2-oxo-3H-1,3,4-thiadiazol-5-yl)methyl]amino]acetonitrile?
2-[methyl-[(2-oxo-3H-1,3,4-thiadiazol-5-yl)methyl]amino]acetonitrile has a molecular weight of 184.22 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-oxo-3H-1,3,4-thiadiazol-5-yl)methyl]amino]acetonitrile is sourced from PubChem (CID 130614589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).