1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea

C8H14N4S2 — CID 3034473

IUPAC1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCSCc1cnc[nH]1
InChIInChI=1S/C8H14N4S2/c1-9-8(13)11-2-3-14-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,13)
InChIKeyXOJHLCFQADZPHU-UHFFFAOYSA-N
MW230.36 g/mol
LogP0.74
Rot. Bonds5

About 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea

1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea (PubChem CID 3034473) has the molecular formula C8H14N4S2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea
PubChem CID3034473
Molecular FormulaC8H14N4S2
Molecular Weight230.36 g/mol
Exact Mass230.07
IUPAC Name1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCSCc1cnc[nH]1
InChIInChI=1S/C8H14N4S2/c1-9-8(13)11-2-3-14-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,13)
InChIKeyXOJHLCFQADZPHU-UHFFFAOYSA-N
XLogP0.74
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea 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 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea (CID 3034473) is 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea is CNC(=S)NCCSCc1cnc[nH]1.
What is the InChIKey of 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea?
The InChIKey is XOJHLCFQADZPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S2/c1-9-8(13)11-2-3-14-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,13).
What are the key properties of 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea?
1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea has a molecular weight of 230.36 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-3-methylthiourea is sourced from PubChem (CID 3034473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).