bis(1H-imidazol-2-yl)methanethione

C7H6N4S — CID 11412697

IUPACbis(1H-imidazol-2-yl)methanethione
SMILESS=C(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C7H6N4S/c12-5(6-8-1-2-9-6)7-10-3-4-11-7/h1-4H,(H,8,9)(H,10,11)
InChIKeySIISYXWWQBUDOP-UHFFFAOYSA-N
MW178.22 g/mol
LogP0.90
Rot. Bonds2

About bis(1H-imidazol-2-yl)methanethione

bis(1H-imidazol-2-yl)methanethione (PubChem CID 11412697) has the molecular formula C7H6N4S and a molecular weight of 178.22 g/mol. Its IUPAC name is bis(1H-imidazol-2-yl)methanethione.

Molecular Properties

Compound Namebis(1H-imidazol-2-yl)methanethione
PubChem CID11412697
Molecular FormulaC7H6N4S
Molecular Weight178.22 g/mol
Exact Mass178.03
IUPAC Namebis(1H-imidazol-2-yl)methanethione
SMILESS=C(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C7H6N4S/c12-5(6-8-1-2-9-6)7-10-3-4-11-7/h1-4H,(H,8,9)(H,10,11)
InChIKeySIISYXWWQBUDOP-UHFFFAOYSA-N
XLogP0.90
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1H-imidazole-2-carbothioamide
CID 18521648
azane;cobalt;1H-imidazole-2-carboxylic acid
CID 175883152
2-[(Z)-but-2-en-2-yl]-1H-imidazole
CID 169206426
1-(1H-imidazol-2-yl)-2-phenylethanethione
CID 88742838
bis(1H-imidazol-2-yl)methanone;oxalyl dichloride
CID 19366628
(Z)-1-(1H-imidazol-2-yl)ethylidenehydrazine
CID 137270945
cyclobutyl(1H-imidazol-2-yl)methanone;molecular hydrogen
CID 164859295
(Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one
CID 142610359
3-chloro-1-(1H-imidazol-2-yl)propan-1-one
CID 19700809
3-(1H-imidazol-2-yl)-2-methylbut-2-enal
CID 140612646
2-(1H-imidazole-2-carbonyl)benzamide
CID 607520
O-(9H-fluoren-9-ylmethyl) 1H-imidazole-2-carbothioate
CID 59238025

Frequently Asked Questions

What is the IUPAC name of bis(1H-imidazol-2-yl)methanethione?
The IUPAC name of bis(1H-imidazol-2-yl)methanethione (CID 11412697) is bis(1H-imidazol-2-yl)methanethione.
What is the SMILES notation for bis(1H-imidazol-2-yl)methanethione?
The canonical SMILES for bis(1H-imidazol-2-yl)methanethione is S=C(c1ncc[nH]1)c1ncc[nH]1.
What is the InChIKey of bis(1H-imidazol-2-yl)methanethione?
The InChIKey is SIISYXWWQBUDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4S/c12-5(6-8-1-2-9-6)7-10-3-4-11-7/h1-4H,(H,8,9)(H,10,11).
What are the key properties of bis(1H-imidazol-2-yl)methanethione?
bis(1H-imidazol-2-yl)methanethione has a molecular weight of 178.22 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-imidazol-2-yl)methanethione is sourced from PubChem (CID 11412697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).