[3-[ethyl(methyl)carbamothioyl]sulfanyl-2-nitropropyl] N-ethyl-N-methylcarbamodithioate

C11H21N3O2S4 — CID 21324636

IUPAC[3-[ethyl(methyl)carbamothioyl]sulfanyl-2-nitropropyl] N-ethyl-N-methylcarbamodithioate
SMILESCCN(C)C(=S)SCC(CSC(=S)N(C)CC)[N+](=O)[O-]
InChIInChI=1S/C11H21N3O2S4/c1-5-12(3)10(17)19-7-9(14(15)16)8-20-11(18)13(4)6-2/h9H,5-8H2,1-4H3
InChIKeyVVVTZUBDOCFHBB-UHFFFAOYSA-N
MW355.58 g/mol
LogP2.57
Rot. Bonds7

About [3-[ethyl(methyl)carbamothioyl]sulfanyl-2-nitropropyl] N-ethyl-N-methylcarbamodithioate

[3-[ethyl(methyl)carbamothioyl]sulfanyl-2-nitropropyl] N-ethyl-N-methylcarbamodithioate (PubChem CID 21324636) has the molecular formula C11H21N3O2S4 and a molecular weight of 355.58 g/mol. Its IUPAC name is [3-[ethyl(methyl)carbamothioyl]sulfanyl-2-nitropropyl] N-ethyl-N-methylcarbamodithioate.

Molecular Properties

Compound Name[3-[ethyl(methyl)carbamothioyl]sulfanyl-2-nitropropyl] N-ethyl-N-methylcarbamodithioate
PubChem CID21324636
Molecular FormulaC11H21N3O2S4
Molecular Weight355.58 g/mol
Exact Mass355.05
IUPAC Name[3-[ethyl(methyl)carbamothioyl]sulfanyl-2-nitropropyl] N-ethyl-N-methylcarbamodithioate
SMILESCCN(C)C(=S)SCC(CSC(=S)N(C)CC)[N+](=O)[O-]
InChIInChI=1S/C11H21N3O2S4/c1-5-12(3)10(17)19-7-9(14(15)16)8-20-11(18)13(4)6-2/h9H,5-8H2,1-4H3
InChIKeyVVVTZUBDOCFHBB-UHFFFAOYSA-N
XLogP2.57
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.58
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_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 [3-[ethyl(methyl)carbamothioyl]sulfanyl-2-nitropropyl] N-ethyl-N-methylcarbamodithioate?
The IUPAC name of [3-[ethyl(methyl)carbamothioyl]sulfanyl-2-nitropropyl] N-ethyl-N-methylcarbamodithioate (CID 21324636) is [3-[ethyl(methyl)carbamothioyl]sulfanyl-2-nitropropyl] N-ethyl-N-methylcarbamodithioate.
What is the SMILES notation for [3-[ethyl(methyl)carbamothioyl]sulfanyl-2-nitropropyl] N-ethyl-N-methylcarbamodithioate?
The canonical SMILES for [3-[ethyl(methyl)carbamothioyl]sulfanyl-2-nitropropyl] N-ethyl-N-methylcarbamodithioate is CCN(C)C(=S)SCC(CSC(=S)N(C)CC)[N+](=O)[O-].
What is the InChIKey of [3-[ethyl(methyl)carbamothioyl]sulfanyl-2-nitropropyl] N-ethyl-N-methylcarbamodithioate?
The InChIKey is VVVTZUBDOCFHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S4/c1-5-12(3)10(17)19-7-9(14(15)16)8-20-11(18)13(4)6-2/h9H,5-8H2,1-4H3.
What are the key properties of [3-[ethyl(methyl)carbamothioyl]sulfanyl-2-nitropropyl] N-ethyl-N-methylcarbamodithioate?
[3-[ethyl(methyl)carbamothioyl]sulfanyl-2-nitropropyl] N-ethyl-N-methylcarbamodithioate has a molecular weight of 355.58 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[ethyl(methyl)carbamothioyl]sulfanyl-2-nitropropyl] N-ethyl-N-methylcarbamodithioate is sourced from PubChem (CID 21324636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).