sodium;N-(diethylamino)carbamodithioate;2,4-dimethyl-1H-pyrrole

C11H20N3NaS2 — CID 175077259

IUPACsodium;N-(diethylamino)carbamodithioate;2,4-dimethyl-1H-pyrrole
SMILESCCN(CC)NC(=S)[S-].Cc1c[nH]c(C)c1.[Na+]
InChIInChI=1S/C6H9N.C5H12N2S2.Na/c1-5-3-6(2)7-4-5;1-3-7(4-2)6-5(8)9;/h3-4,7H,1-2H3;3-4H2,1-2H3,(H2,6,8,9);/q;;+1/p-1
InChIKeyBZUORFNLOSJTES-UHFFFAOYSA-M
MW281.43 g/mol
LogP-0.70
Rot. Bonds3

About sodium;N-(diethylamino)carbamodithioate;2,4-dimethyl-1H-pyrrole

sodium;N-(diethylamino)carbamodithioate;2,4-dimethyl-1H-pyrrole (PubChem CID 175077259) has the molecular formula C11H20N3NaS2 and a molecular weight of 281.43 g/mol. Its IUPAC name is sodium;N-(diethylamino)carbamodithioate;2,4-dimethyl-1H-pyrrole.

Molecular Properties

Compound Namesodium;N-(diethylamino)carbamodithioate;2,4-dimethyl-1H-pyrrole
PubChem CID175077259
Molecular FormulaC11H20N3NaS2
Molecular Weight281.43 g/mol
Exact Mass281.10
IUPAC Namesodium;N-(diethylamino)carbamodithioate;2,4-dimethyl-1H-pyrrole
SMILESCCN(CC)NC(=S)[S-].Cc1c[nH]c(C)c1.[Na+]
InChIInChI=1S/C6H9N.C5H12N2S2.Na/c1-5-3-6(2)7-4-5;1-3-7(4-2)6-5(8)9;/h3-4,7H,1-2H3;3-4H2,1-2H3,(H2,6,8,9);/q;;+1/p-1
InChIKeyBZUORFNLOSJTES-UHFFFAOYSA-M
XLogP-0.70
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;N-(diethylamino)carbamodithioate;2,4-dimethyl-1H-pyrrole?
The IUPAC name of sodium;N-(diethylamino)carbamodithioate;2,4-dimethyl-1H-pyrrole (CID 175077259) is sodium;N-(diethylamino)carbamodithioate;2,4-dimethyl-1H-pyrrole.
What is the SMILES notation for sodium;N-(diethylamino)carbamodithioate;2,4-dimethyl-1H-pyrrole?
The canonical SMILES for sodium;N-(diethylamino)carbamodithioate;2,4-dimethyl-1H-pyrrole is CCN(CC)NC(=S)[S-].Cc1c[nH]c(C)c1.[Na+].
What is the InChIKey of sodium;N-(diethylamino)carbamodithioate;2,4-dimethyl-1H-pyrrole?
The InChIKey is BZUORFNLOSJTES-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9N.C5H12N2S2.Na/c1-5-3-6(2)7-4-5;1-3-7(4-2)6-5(8)9;/h3-4,7H,1-2H3;3-4H2,1-2H3,(H2,6,8,9);/q;;+1/p-1.
What are the key properties of sodium;N-(diethylamino)carbamodithioate;2,4-dimethyl-1H-pyrrole?
sodium;N-(diethylamino)carbamodithioate;2,4-dimethyl-1H-pyrrole has a molecular weight of 281.43 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-(diethylamino)carbamodithioate;2,4-dimethyl-1H-pyrrole is sourced from PubChem (CID 175077259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).