2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide

C9H16N4S — CID 114527904

IUPAC2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide
SMILESCN(CCc1nccn1C)CC(N)=S
InChIInChI=1S/C9H16N4S/c1-12(7-8(10)14)5-3-9-11-4-6-13(9)2/h4,6H,3,5,7H2,1-2H3,(H2,10,14)
InChIKeyYWZXRWOOYVHLQY-UHFFFAOYSA-N
MW212.32 g/mol
LogP0.18
Rot. Bonds5

About 2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide

2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide (PubChem CID 114527904) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide.

Molecular Properties

Compound Name2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide
PubChem CID114527904
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide
SMILESCN(CCc1nccn1C)CC(N)=S
InChIInChI=1S/C9H16N4S/c1-12(7-8(10)14)5-3-9-11-4-6-13(9)2/h4,6H,3,5,7H2,1-2H3,(H2,10,14)
InChIKeyYWZXRWOOYVHLQY-UHFFFAOYSA-N
XLogP0.18
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N'-[2-(1-methylimidazol-2-yl)ethyl]ethane-1,2-diamine
CID 114525994
3-[2-(1-methylimidazol-2-yl)ethyl-propan-2-ylamino]propanethioamide
CID 114527902
1-N-methyl-1-N-[2-(1-methylimidazol-2-yl)ethyl]propane-1,2-diamine
CID 114531856
2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanethioamide
CID 63015012
3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanimidamide
CID 63013799
N-ethyl-N'-methyl-N'-[2-(1-methylimidazol-2-yl)ethyl]ethane-1,2-diamine
CID 114528215
N'-hydroxy-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethanimidamide
CID 76982036
N-tert-butyl-N'-methyl-N'-[2-(1-methylimidazol-2-yl)ethyl]ethane-1,2-diamine
CID 114528242
3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 55150343
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107547407
1-N,4-dimethyl-1-N-[(1-methylimidazol-2-yl)methyl]pentane-1,3-diamine
CID 115317863

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide?
The IUPAC name of 2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide (CID 114527904) is 2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide.
What is the SMILES notation for 2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide?
The canonical SMILES for 2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide is CN(CCc1nccn1C)CC(N)=S.
What is the InChIKey of 2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide?
The InChIKey is YWZXRWOOYVHLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-12(7-8(10)14)5-3-9-11-4-6-13(9)2/h4,6H,3,5,7H2,1-2H3,(H2,10,14).
What are the key properties of 2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide?
2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide has a molecular weight of 212.32 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide is sourced from PubChem (CID 114527904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).