1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide

C9H15N3O2S2 — CID 106730730

IUPAC1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide
SMILESCC(C)S(=O)(=O)CCn1ccnc1C(N)=S
InChIInChI=1S/C9H15N3O2S2/c1-7(2)16(13,14)6-5-12-4-3-11-9(12)8(10)15/h3-4,7H,5-6H2,1-2H3,(H2,10,15)
InChIKeyWRISWWOSTVNGDM-UHFFFAOYSA-N
MW261.37 g/mol
LogP0.34
Rot. Bonds5

About 1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide

1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide (PubChem CID 106730730) has the molecular formula C9H15N3O2S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide.

Molecular Properties

Compound Name1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide
PubChem CID106730730
Molecular FormulaC9H15N3O2S2
Molecular Weight261.37 g/mol
Exact Mass261.06
IUPAC Name1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide
SMILESCC(C)S(=O)(=O)CCn1ccnc1C(N)=S
InChIInChI=1S/C9H15N3O2S2/c1-7(2)16(13,14)6-5-12-4-3-11-9(12)8(10)15/h3-4,7H,5-6H2,1-2H3,(H2,10,15)
InChIKeyWRISWWOSTVNGDM-UHFFFAOYSA-N
XLogP0.34
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-propan-2-ylsulfonylethyl)-2-propylimidazole
CID 103857951
N-methyl-1-[1-(2-propan-2-ylsulfonylethyl)imidazol-2-yl]methanamine
CID 106717648
1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide
CID 103015046
1-(2-propan-2-ylsulfonylethyl)-2-thiophen-2-ylimidazole
CID 106731651
2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid
CID 61493387
1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide
CID 130601758
1-pentan-2-ylimidazole-2-carbothioamide
CID 107887304
1-[2-[methyl(2-methylsulfonylethyl)amino]ethyl]imidazole-2-carboxamide
CID 173085094
2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid
CID 105354331
2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]ethanamine
CID 81175865
1-(3-ethylsulfonylpropyl)-2-propan-2-ylimidazole
CID 65097353
2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide
CID 107115809

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide?
The IUPAC name of 1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide (CID 106730730) is 1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide.
What is the SMILES notation for 1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide?
The canonical SMILES for 1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide is CC(C)S(=O)(=O)CCn1ccnc1C(N)=S.
What is the InChIKey of 1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide?
The InChIKey is WRISWWOSTVNGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S2/c1-7(2)16(13,14)6-5-12-4-3-11-9(12)8(10)15/h3-4,7H,5-6H2,1-2H3,(H2,10,15).
What are the key properties of 1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide?
1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide has a molecular weight of 261.37 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide is sourced from PubChem (CID 106730730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).