2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile

C7H9N3S — CID 61280637

IUPAC2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile
SMILESCc1ncc(CNCC#N)s1
InChIInChI=1S/C7H9N3S/c1-6-10-5-7(11-6)4-9-3-2-8/h5,9H,3-4H2,1H3
InChIKeyHBJCEVRXHBGJOC-UHFFFAOYSA-N
MW167.24 g/mol
LogP1.06
Rot. Bonds3

About 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile

2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile (PubChem CID 61280637) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile
PubChem CID61280637
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile
SMILESCc1ncc(CNCC#N)s1
InChIInChI=1S/C7H9N3S/c1-6-10-5-7(11-6)4-9-3-2-8/h5,9H,3-4H2,1H3
InChIKeyHBJCEVRXHBGJOC-UHFFFAOYSA-N
XLogP1.06
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]furan-2-carbonitrile
CID 115653351
1-[(2-methyl-1,3-thiazol-5-yl)methylamino]propan-2-ol
CID 60941890
(2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylamino]propan-2-ol
CID 93367091
N-[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine
CID 115694172
1-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]cyclopentan-1-ol
CID 63931851
N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine
CID 60937078
3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine
CID 64677698
3-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzonitrile
CID 61281030
1,1-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]hydrazine
CID 83003423
(E)-4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine
CID 81428994
N,N-diethyl-5-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1,3-thiazol-2-amine
CID 61282763
2-N,2-N,2-trimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,2-diamine
CID 60777467

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile (CID 61280637) is 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile is Cc1ncc(CNCC#N)s1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile?
The InChIKey is HBJCEVRXHBGJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-6-10-5-7(11-6)4-9-3-2-8/h5,9H,3-4H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile?
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile has a molecular weight of 167.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile is sourced from PubChem (CID 61280637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).