1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate

C20H20N8O2S8 — CID 141212137

IUPAC1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate
SMILESS=C(Nc1ccc[nH]1)SOSC(=S)Nc1ccc[nH]1.S=C(Nc1ccc[nH]1)SOSC(=S)Nc1ccc[nH]1
InChIInChI=1S/2C10H10N4OS4/c2*16-9(13-7-3-1-5-11-7)18-15-19-10(17)14-8-4-2-6-12-8/h2*1-6,11-12H,(H,13,16)(H,14,17)
InChIKeyZTFDKXJAFYMAKA-UHFFFAOYSA-N
MW660.97 g/mol
LogP7.50
Rot. Bonds8

About 1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate

1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate (PubChem CID 141212137) has the molecular formula C20H20N8O2S8 and a molecular weight of 660.97 g/mol. Its IUPAC name is 1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate.

Molecular Properties

Compound Name1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate
PubChem CID141212137
Molecular FormulaC20H20N8O2S8
Molecular Weight660.97 g/mol
Exact Mass659.95
IUPAC Name1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate
SMILESS=C(Nc1ccc[nH]1)SOSC(=S)Nc1ccc[nH]1.S=C(Nc1ccc[nH]1)SOSC(=S)Nc1ccc[nH]1
InChIInChI=1S/2C10H10N4OS4/c2*16-9(13-7-3-1-5-11-7)18-15-19-10(17)14-8-4-2-6-12-8/h2*1-6,11-12H,(H,13,16)(H,14,17)
InChIKeyZTFDKXJAFYMAKA-UHFFFAOYSA-N
XLogP7.50
TPSA129.74 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.97
LogP ≤ 57.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate?
The IUPAC name of 1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate (CID 141212137) is 1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate.
What is the SMILES notation for 1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate?
The canonical SMILES for 1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate is S=C(Nc1ccc[nH]1)SOSC(=S)Nc1ccc[nH]1.S=C(Nc1ccc[nH]1)SOSC(=S)Nc1ccc[nH]1.
What is the InChIKey of 1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate?
The InChIKey is ZTFDKXJAFYMAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10N4OS4/c2*16-9(13-7-3-1-5-11-7)18-15-19-10(17)14-8-4-2-6-12-8/h2*1-6,11-12H,(H,13,16)(H,14,17).
What are the key properties of 1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate?
1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate has a molecular weight of 660.97 g/mol, XLogP of 7.50, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-2-ylcarbamothioylsulfanyloxy N-(1H-pyrrol-2-yl)carbamodithioate is sourced from PubChem (CID 141212137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).