2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea

C7H12N4S2 — CID 22765373

IUPAC2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea
SMILESNC(=S)NCCSCc1ncc[nH]1
InChIInChI=1S/C7H12N4S2/c8-7(12)11-3-4-13-5-6-9-1-2-10-6/h1-2H,3-5H2,(H,9,10)(H3,8,11,12)
InChIKeyBVMSENKHYPMMEF-UHFFFAOYSA-N
MW216.33 g/mol
LogP0.48
Rot. Bonds5

About 2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea

2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea (PubChem CID 22765373) has the molecular formula C7H12N4S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea
PubChem CID22765373
Molecular FormulaC7H12N4S2
Molecular Weight216.33 g/mol
Exact Mass216.05
IUPAC Name2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea
SMILESNC(=S)NCCSCc1ncc[nH]1
InChIInChI=1S/C7H12N4S2/c8-7(12)11-3-4-13-5-6-9-1-2-10-6/h1-2H,3-5H2,(H,9,10)(H3,8,11,12)
InChIKeyBVMSENKHYPMMEF-UHFFFAOYSA-N
XLogP0.48
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 50.48
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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Related Compounds

2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea
CID 20557748
1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate
CID 21400628
1H-imidazol-2-ylmethylsulfanylalumane
CID 154560306
N-(1H-imidazol-2-ylmethyl)-2-prop-2-ynylsulfanylethanamine
CID 115642921
1-(1H-imidazol-2-ylmethyl)-1-methylthiourea
CID 64511696
2-(1H-imidazol-2-ylmethylsulfanyl)ethanamine;2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanamine;sulfuric acid
CID 70373291
1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)cyclopropane-1-carboxamide
CID 80591308
1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea
CID 88760274
2-carbamothioyl-2-ethyl-N-(1H-imidazol-2-ylmethyl)butanamide
CID 64530778
2-(tert-butylsulfanylmethyl)-1H-imidazole
CID 126997669
1-cyclopropyl-3-[2-(1H-imidazol-2-yl)ethyl]thiourea
CID 116510338
ethane;N-[2-(1H-imidazol-2-yl)ethyl]propanamide
CID 143717261

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea?
The IUPAC name of 2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea (CID 22765373) is 2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea.
What is the SMILES notation for 2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea?
The canonical SMILES for 2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea is NC(=S)NCCSCc1ncc[nH]1.
What is the InChIKey of 2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea?
The InChIKey is BVMSENKHYPMMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S2/c8-7(12)11-3-4-13-5-6-9-1-2-10-6/h1-2H,3-5H2,(H,9,10)(H3,8,11,12).
What are the key properties of 2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea?
2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea has a molecular weight of 216.33 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea is sourced from PubChem (CID 22765373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).