bis(pyridin-1-ium-4-carbothioamide) diiodide

C12H14I2N4S2 — CID 139086575

IUPACbis(pyridin-1-ium-4-carbothioamide) diiodide
SMILESNC(=S)c1cc[nH+]cc1.NC(=S)c1cc[nH+]cc1.[I-].[I-]
InChIInChI=1S/2C6H6N2S.2HI/c2*7-6(9)5-1-3-8-4-2-5;;/h2*1-4H,(H2,7,9);2*1H
InChIKeyCZBJYZCEGHYVAZ-UHFFFAOYSA-N
MW532.21 g/mol
LogP-5.72
Rot. Bonds2

About bis(pyridin-1-ium-4-carbothioamide) diiodide

bis(pyridin-1-ium-4-carbothioamide) diiodide (PubChem CID 139086575) has the molecular formula C12H14I2N4S2 and a molecular weight of 532.21 g/mol. Its IUPAC name is bis(pyridin-1-ium-4-carbothioamide) diiodide.

Molecular Properties

Compound Namebis(pyridin-1-ium-4-carbothioamide) diiodide
PubChem CID139086575
Molecular FormulaC12H14I2N4S2
Molecular Weight532.21 g/mol
Exact Mass531.87
IUPAC Namebis(pyridin-1-ium-4-carbothioamide) diiodide
SMILESNC(=S)c1cc[nH+]cc1.NC(=S)c1cc[nH+]cc1.[I-].[I-]
InChIInChI=1S/2C6H6N2S.2HI/c2*7-6(9)5-1-3-8-4-2-5;;/h2*1-4H,(H2,7,9);2*1H
InChIKeyCZBJYZCEGHYVAZ-UHFFFAOYSA-N
XLogP-5.72
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.21
LogP ≤ 5-5.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-carbamothioylphenyl)benzenecarbothioamide
CID 101047178
benzenecarbothioamide;furan
CID 162109798
4-(3-methylbutan-2-ylamino)benzenecarbothioamide
CID 43131463
4-pyridin-4-ylbenzenecarbothioamide
CID 87543159
4-anilinobenzenecarbothioamide
CID 3008553
4-(cyclobutylamino)benzenecarbothioamide
CID 62415187
4-(oxetan-3-yloxy)benzenecarbothioamide
CID 115669739
4-tert-butylsulfanylbenzenecarbothioamide
CID 71756978
4-cyclopentylbenzenecarbothioamide
CID 83387162
4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarbothioamide
CID 55009342
4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide
CID 107409646
4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide
CID 107703805

Frequently Asked Questions

What is the IUPAC name of bis(pyridin-1-ium-4-carbothioamide) diiodide?
The IUPAC name of bis(pyridin-1-ium-4-carbothioamide) diiodide (CID 139086575) is bis(pyridin-1-ium-4-carbothioamide) diiodide.
What is the SMILES notation for bis(pyridin-1-ium-4-carbothioamide) diiodide?
The canonical SMILES for bis(pyridin-1-ium-4-carbothioamide) diiodide is NC(=S)c1cc[nH+]cc1.NC(=S)c1cc[nH+]cc1.[I-].[I-].
What is the InChIKey of bis(pyridin-1-ium-4-carbothioamide) diiodide?
The InChIKey is CZBJYZCEGHYVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6N2S.2HI/c2*7-6(9)5-1-3-8-4-2-5;;/h2*1-4H,(H2,7,9);2*1H.
What are the key properties of bis(pyridin-1-ium-4-carbothioamide) diiodide?
bis(pyridin-1-ium-4-carbothioamide) diiodide has a molecular weight of 532.21 g/mol, XLogP of -5.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pyridin-1-ium-4-carbothioamide) diiodide is sourced from PubChem (CID 139086575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).