1,3-dicyclohexylimidazol-1-ium-2-carbothioate

C16H24N2OS — CID 56931458

IUPAC1,3-dicyclohexylimidazol-1-ium-2-carbothioate
SMILESO=C([S-])c1n(C2CCCCC2)cc[n+]1C1CCCCC1
InChIInChI=1S/C16H24N2OS/c19-16(20)15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14/h11-14H,1-10H2
InChIKeyDCQWBDITSMDFQG-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.47
Rot. Bonds3

About 1,3-dicyclohexylimidazol-1-ium-2-carbothioate

1,3-dicyclohexylimidazol-1-ium-2-carbothioate (PubChem CID 56931458) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1,3-dicyclohexylimidazol-1-ium-2-carbothioate.

Molecular Properties

Compound Name1,3-dicyclohexylimidazol-1-ium-2-carbothioate
PubChem CID56931458
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1,3-dicyclohexylimidazol-1-ium-2-carbothioate
SMILESO=C([S-])c1n(C2CCCCC2)cc[n+]1C1CCCCC1
InChIInChI=1S/C16H24N2OS/c19-16(20)15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14/h11-14H,1-10H2
InChIKeyDCQWBDITSMDFQG-UHFFFAOYSA-N
XLogP3.47
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dicyclohexylimidazol-1-ium-2-yl)ethenol
CID 88932002
1,3-dicyclohexylimidazol-1-ium-2-carbaldehyde
CID 102429803
N-cyclohexyl-1-(1,3-dicyclohexylimidazol-1-ium-2-yl)methanimine perchlorate
CID 139232827
1-cyclohexyl-2-oxopyridine-3-carboxylic acid;hydrochloride
CID 70588854
1-cyclohexylpyrrole-2-carboxamide
CID 150262171
1-cycloheptylimidazole-2-carboxylic acid
CID 130609991
1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione
CID 148955013
2-(1-cyclohexylimidazol-2-yl)sulfanylacetamide
CID 22585437
3-cyclopentylimidazole-4-carboxylic acid
CID 83875408
(1-cyclohexylpyrrol-2-yl)-phenylmethanone
CID 25137250
1-(3-cyclohexylimidazol-4-yl)propan-2-one
CID 83882909
methyl 3-cyclohexylimidazole-4-carboxylate
CID 14497626

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexylimidazol-1-ium-2-carbothioate?
The IUPAC name of 1,3-dicyclohexylimidazol-1-ium-2-carbothioate (CID 56931458) is 1,3-dicyclohexylimidazol-1-ium-2-carbothioate.
What is the SMILES notation for 1,3-dicyclohexylimidazol-1-ium-2-carbothioate?
The canonical SMILES for 1,3-dicyclohexylimidazol-1-ium-2-carbothioate is O=C([S-])c1n(C2CCCCC2)cc[n+]1C1CCCCC1.
What is the InChIKey of 1,3-dicyclohexylimidazol-1-ium-2-carbothioate?
The InChIKey is DCQWBDITSMDFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c19-16(20)15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14/h11-14H,1-10H2.
What are the key properties of 1,3-dicyclohexylimidazol-1-ium-2-carbothioate?
1,3-dicyclohexylimidazol-1-ium-2-carbothioate has a molecular weight of 292.45 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexylimidazol-1-ium-2-carbothioate is sourced from PubChem (CID 56931458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).