imidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate

C10H14N2O2S2 — CID 53303035

IUPACimidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCSC(=S)n1ccnc1
InChIInChI=1S/C10H14N2O2S2/c1-10(2,3)8(13)14-7-16-9(15)12-5-4-11-6-12/h4-6H,7H2,1-3H3
InChIKeyWXLDQLZSHPGNSG-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.30
Rot. Bonds2

About imidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate

imidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate (PubChem CID 53303035) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is imidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Nameimidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate
PubChem CID53303035
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Nameimidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCSC(=S)n1ccnc1
InChIInChI=1S/C10H14N2O2S2/c1-10(2,3)8(13)14-7-16-9(15)12-5-4-11-6-12/h4-6H,7H2,1-3H3
InChIKeyWXLDQLZSHPGNSG-UHFFFAOYSA-N
XLogP2.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-imidazol-1-ylbutyl 2,2-dimethylpropanoate
CID 121289390
1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione
CID 135197295
2-fluoro-1-imidazol-1-yl-2-methylpropan-1-one
CID 146826103
2-methoxyethyl imidazole-1-carboxylate
CID 10583275
2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl imidazole-1-carboxylate
CID 89467135
S-methyl imidazole-1-carbothioate
CID 59105486
N-ethoxyimidazole-1-carboxamide
CID 71385822
4,4,4-trifluorobutyl imidazole-1-carboxylate
CID 71419641
4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one
CID 54469700
butyl imidazole-1-carboxylate
CID 12840941
4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid
CID 175038802
N-acetyl-N-(2-hydroxyethyl)imidazole-1-carboxamide
CID 54364039

Frequently Asked Questions

What is the IUPAC name of imidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate?
The IUPAC name of imidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate (CID 53303035) is imidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate.
What is the SMILES notation for imidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate?
The canonical SMILES for imidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCSC(=S)n1ccnc1.
What is the InChIKey of imidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate?
The InChIKey is WXLDQLZSHPGNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-10(2,3)8(13)14-7-16-9(15)12-5-4-11-6-12/h4-6H,7H2,1-3H3.
What are the key properties of imidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate?
imidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate has a molecular weight of 258.37 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for imidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 53303035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).