[dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid

C10H10N4S4 — CID 87511122

IUPAC[dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid
SMILESS=C(S)N(c1ccc[nH]1)N(C(=S)S)c1ccc[nH]1
InChIInChI=1S/C10H10N4S4/c15-9(16)13(7-3-1-5-11-7)14(10(17)18)8-4-2-6-12-8/h1-6,11-12H,(H,15,16)(H,17,18)
InChIKeyKUGOGYBJLGKKIG-UHFFFAOYSA-N
MW314.49 g/mol
LogP3.00
Rot. Bonds2

About [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid

[dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid (PubChem CID 87511122) has the molecular formula C10H10N4S4 and a molecular weight of 314.49 g/mol. Its IUPAC name is [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid.

Molecular Properties

Compound Name[dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid
PubChem CID87511122
Molecular FormulaC10H10N4S4
Molecular Weight314.49 g/mol
Exact Mass313.98
IUPAC Name[dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid
SMILESS=C(S)N(c1ccc[nH]1)N(C(=S)S)c1ccc[nH]1
InChIInChI=1S/C10H10N4S4/c15-9(16)13(7-3-1-5-11-7)14(10(17)18)8-4-2-6-12-8/h1-6,11-12H,(H,15,16)(H,17,18)
InChIKeyKUGOGYBJLGKKIG-UHFFFAOYSA-N
XLogP3.00
TPSA38.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.49
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Pyrrolylpyrrole
CID 21863152
Tetrazol-1-ylazole
CID 53768322
Di-(pyrrolyl) amine
CID 68544991
N-ethyl-N-(1H-pyrrol-2-yl)-1H-pyrrol-2-amine
CID 69432817
1H-pyrrol-2-ylcarbamodithioic acid
CID 87475922
Isothioureidopyrrole
CID 87679114
Tris(1h-pyrrol-2-yl)amine
CID 133064592
Azodipyrrole
CID 136053758
Pyrrolyl pyrazoline
CID 154487442
3,4-bis(1H-pyrrol-2-yl)-2H-tetrazole
CID 123784786
Azolylthiosemicarbazide
CID 129698267
2-pyrrolidin-1-yl-1H-pyrrole
CID 18316671

Frequently Asked Questions

What is the IUPAC name of [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid?
The IUPAC name of [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid (CID 87511122) is [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid.
What is the SMILES notation for [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid?
The canonical SMILES for [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid is S=C(S)N(c1ccc[nH]1)N(C(=S)S)c1ccc[nH]1.
What is the InChIKey of [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid?
The InChIKey is KUGOGYBJLGKKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S4/c15-9(16)13(7-3-1-5-11-7)14(10(17)18)8-4-2-6-12-8/h1-6,11-12H,(H,15,16)(H,17,18).
What are the key properties of [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid?
[dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid has a molecular weight of 314.49 g/mol, XLogP of 3.00, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid is sourced from PubChem (CID 87511122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).