3-[2-(methylamino)ethyl]-1H-imidazole-2-thione

C6H11N3S — CID 86136994

IUPAC3-[2-(methylamino)ethyl]-1H-imidazole-2-thione
SMILESCNCCn1cc[nH]c1=S
InChIInChI=1S/C6H11N3S/c1-7-2-4-9-5-3-8-6(9)10/h3,5,7H,2,4H2,1H3,(H,8,10)
InChIKeyLJWUKMQHDFUENT-UHFFFAOYSA-N
MW157.24 g/mol
LogP0.77
Rot. Bonds3

About 3-[2-(methylamino)ethyl]-1H-imidazole-2-thione

3-[2-(methylamino)ethyl]-1H-imidazole-2-thione (PubChem CID 86136994) has the molecular formula C6H11N3S and a molecular weight of 157.24 g/mol. Its IUPAC name is 3-[2-(methylamino)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-(methylamino)ethyl]-1H-imidazole-2-thione
PubChem CID86136994
Molecular FormulaC6H11N3S
Molecular Weight157.24 g/mol
Exact Mass157.07
IUPAC Name3-[2-(methylamino)ethyl]-1H-imidazole-2-thione
SMILESCNCCn1cc[nH]c1=S
InChIInChI=1S/C6H11N3S/c1-7-2-4-9-5-3-8-6(9)10/h3,5,7H,2,4H2,1H3,(H,8,10)
InChIKeyLJWUKMQHDFUENT-UHFFFAOYSA-N
XLogP0.77
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methimazole
CID 1349907
1-ethyl-1H-imidazole-2-thiol
CID 12503264
Imidazole-2-thiol, 1-butyl-
CID 3034213
1-propyl-1H-imidazole-2-thiol
CID 4961587
Imidazole-2-thiol, 1-(dimethylaminoethyl)-, hydrochloride
CID 3053436
3-(trideuteriomethyl)-1H-imidazole-2-thione
CID 42641318
1-(Propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12503265
1-Vinyl-4-imidazoline-2-thione
CID 135377257
2H-Imidazole-2-thione, 1-[2-(dimethylamino)ethyl]-1,3-dihydro-
CID 3053437
1-(N,N-dimethylaminomethyl)-1,3-dihydro-2himidazole-2-thione
CID 145722108
1-Methyl(3-~2~H)-1,3-dihydro-2H-imidazole-2-thione
CID 138396084
5-amino-1-methyl-2,3-dihydro-1H-imidazole-2-thione
CID 12478732

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[2-(methylamino)ethyl]-1H-imidazole-2-thione (CID 86136994) is 3-[2-(methylamino)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-(methylamino)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-(methylamino)ethyl]-1H-imidazole-2-thione is CNCCn1cc[nH]c1=S.
What is the InChIKey of 3-[2-(methylamino)ethyl]-1H-imidazole-2-thione?
The InChIKey is LJWUKMQHDFUENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S/c1-7-2-4-9-5-3-8-6(9)10/h3,5,7H,2,4H2,1H3,(H,8,10).
What are the key properties of 3-[2-(methylamino)ethyl]-1H-imidazole-2-thione?
3-[2-(methylamino)ethyl]-1H-imidazole-2-thione has a molecular weight of 157.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 86136994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).