3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate

C10H18N4S2 — CID 142163985

IUPAC3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCCCSc1nc(C)cn1C
InChIInChI=1S/C10H18N4S2/c1-8-7-14(3)10(13-8)16-6-4-5-15-9(11)12-2/h7H,4-6H2,1-3H3,(H2,11,12)
InChIKeyIEUQDIAEBUTTKA-UHFFFAOYSA-N
MW258.42 g/mol
LogP1.89
Rot. Bonds5

About 3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate

3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate (PubChem CID 142163985) has the molecular formula C10H18N4S2 and a molecular weight of 258.42 g/mol. Its IUPAC name is 3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate
PubChem CID142163985
Molecular FormulaC10H18N4S2
Molecular Weight258.42 g/mol
Exact Mass258.10
IUPAC Name3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCCCSc1nc(C)cn1C
InChIInChI=1S/C10H18N4S2/c1-8-7-14(3)10(13-8)16-6-4-5-15-9(11)12-2/h7H,4-6H2,1-3H3,(H2,11,12)
InChIKeyIEUQDIAEBUTTKA-UHFFFAOYSA-N
XLogP1.89
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate?
The IUPAC name of 3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate (CID 142163985) is 3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate.
What is the SMILES notation for 3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate?
The canonical SMILES for 3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate is C/N=C(\N)SCCCSc1nc(C)cn1C.
What is the InChIKey of 3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate?
The InChIKey is IEUQDIAEBUTTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S2/c1-8-7-14(3)10(13-8)16-6-4-5-15-9(11)12-2/h7H,4-6H2,1-3H3,(H2,11,12).
What are the key properties of 3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate?
3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate has a molecular weight of 258.42 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylimidazol-2-yl)sulfanylpropyl N'-methylcarbamimidothioate is sourced from PubChem (CID 142163985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).