4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide

C13H17BrN2O2S3 — CID 114903334

IUPAC4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
SMILESCCS(=O)(=O)C1CSCCN1c1cc(Br)ccc1C(N)=S
InChIInChI=1S/C13H17BrN2O2S3/c1-2-21(17,18)12-8-20-6-5-16(12)11-7-9(14)3-4-10(11)13(15)19/h3-4,7,12H,2,5-6,8H2,1H3,(H2,15,19)
InChIKeyRTMSQXFKLQQPON-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.40
Rot. Bonds4

About 4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide

4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide (PubChem CID 114903334) has the molecular formula C13H17BrN2O2S3 and a molecular weight of 409.40 g/mol. Its IUPAC name is 4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
PubChem CID114903334
Molecular FormulaC13H17BrN2O2S3
Molecular Weight409.40 g/mol
Exact Mass407.96
IUPAC Name4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
SMILESCCS(=O)(=O)C1CSCCN1c1cc(Br)ccc1C(N)=S
InChIInChI=1S/C13H17BrN2O2S3/c1-2-21(17,18)12-8-20-6-5-16(12)11-7-9(14)3-4-10(11)13(15)19/h3-4,7,12H,2,5-6,8H2,1H3,(H2,15,19)
InChIKeyRTMSQXFKLQQPON-UHFFFAOYSA-N
XLogP2.40
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide (CID 114903334) is 4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide is CCS(=O)(=O)C1CSCCN1c1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide?
The InChIKey is RTMSQXFKLQQPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S3/c1-2-21(17,18)12-8-20-6-5-16(12)11-7-9(14)3-4-10(11)13(15)19/h3-4,7,12H,2,5-6,8H2,1H3,(H2,15,19).
What are the key properties of 4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide?
4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide has a molecular weight of 409.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide is sourced from PubChem (CID 114903334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).