1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)thiourea

C9H16N4OS — CID 116509026

IUPAC1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCc1cnc[nH]1
InChIInChI=1S/C9H16N4OS/c1-14-5-4-12-9(15)11-3-2-8-6-10-7-13-8/h6-7H,2-5H2,1H3,(H,10,13)(H2,11,12,15)
InChIKeyUWWMFKZFZSIIER-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.06
Rot. Bonds6

About 1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)thiourea

1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)thiourea (PubChem CID 116509026) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)thiourea
PubChem CID116509026
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCc1cnc[nH]1
InChIInChI=1S/C9H16N4OS/c1-14-5-4-12-9(15)11-3-2-8-6-10-7-13-8/h6-7H,2-5H2,1H3,(H,10,13)(H2,11,12,15)
InChIKeyUWWMFKZFZSIIER-UHFFFAOYSA-N
XLogP0.06
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.06
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)thiourea (CID 116509026) is 1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NCCc1cnc[nH]1.
What is the InChIKey of 1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is UWWMFKZFZSIIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-14-5-4-12-9(15)11-3-2-8-6-10-7-13-8/h6-7H,2-5H2,1H3,(H,10,13)(H2,11,12,15).
What are the key properties of 1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)thiourea?
1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 228.32 g/mol, XLogP of 0.06, 6 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-yl)ethyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 116509026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).