sodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide

C11H13BrNNaO3S2 — CID 20688453

IUPACsodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide
SMILESCc1cc(C(=S)NCCBr)c(C)cc1SOO[O-].[Na+]
InChIInChI=1S/C11H14BrNO3S2.Na/c1-7-6-10(18-16-15-14)8(2)5-9(7)11(17)13-4-3-12;/h5-6,14H,3-4H2,1-2H3,(H,13,17);/q;+1/p-1
InChIKeyBVEIAVALOCQQNV-UHFFFAOYSA-M
MW374.26 g/mol
LogP-0.80
Rot. Bonds6

About sodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide

sodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide (PubChem CID 20688453) has the molecular formula C11H13BrNNaO3S2 and a molecular weight of 374.26 g/mol. Its IUPAC name is sodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide.

Molecular Properties

Compound Namesodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide
PubChem CID20688453
Molecular FormulaC11H13BrNNaO3S2
Molecular Weight374.26 g/mol
Exact Mass372.94
IUPAC Namesodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide
SMILESCc1cc(C(=S)NCCBr)c(C)cc1SOO[O-].[Na+]
InChIInChI=1S/C11H14BrNO3S2.Na/c1-7-6-10(18-16-15-14)8(2)5-9(7)11(17)13-4-3-12;/h5-6,14H,3-4H2,1-2H3,(H,13,17);/q;+1/p-1
InChIKeyBVEIAVALOCQQNV-UHFFFAOYSA-M
XLogP-0.80
TPSA53.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'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 sodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide?
The IUPAC name of sodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide (CID 20688453) is sodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide.
What is the SMILES notation for sodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide?
The canonical SMILES for sodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide is Cc1cc(C(=S)NCCBr)c(C)cc1SOO[O-].[Na+].
What is the InChIKey of sodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide?
The InChIKey is BVEIAVALOCQQNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14BrNO3S2.Na/c1-7-6-10(18-16-15-14)8(2)5-9(7)11(17)13-4-3-12;/h5-6,14H,3-4H2,1-2H3,(H,13,17);/q;+1/p-1.
What are the key properties of sodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide?
sodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide has a molecular weight of 374.26 g/mol, XLogP of -0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(2-bromoethyl)-2,5-dimethyl-4-oxidoperoxysulfanylbenzenecarbothioamide is sourced from PubChem (CID 20688453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).