4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide

C13H17BrN2S2 — CID 114903552

IUPAC4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide
SMILESCCC1CN(c2cc(Br)ccc2C(N)=S)CCS1
InChIInChI=1S/C13H17BrN2S2/c1-2-10-8-16(5-6-18-10)12-7-9(14)3-4-11(12)13(15)17/h3-4,7,10H,2,5-6,8H2,1H3,(H2,15,17)
InChIKeyWOLHASLUFATMPE-UHFFFAOYSA-N
MW345.33 g/mol
LogP3.42
Rot. Bonds3

About 4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide

4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide (PubChem CID 114903552) has the molecular formula C13H17BrN2S2 and a molecular weight of 345.33 g/mol. Its IUPAC name is 4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide
PubChem CID114903552
Molecular FormulaC13H17BrN2S2
Molecular Weight345.33 g/mol
Exact Mass344.00
IUPAC Name4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide
SMILESCCC1CN(c2cc(Br)ccc2C(N)=S)CCS1
InChIInChI=1S/C13H17BrN2S2/c1-2-10-8-16(5-6-18-10)12-7-9(14)3-4-11(12)13(15)17/h3-4,7,10H,2,5-6,8H2,1H3,(H2,15,17)
InChIKeyWOLHASLUFATMPE-UHFFFAOYSA-N
XLogP3.42
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342
1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
CID 114061824
4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903502
4-bromo-2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551
4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 114902704
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 114902817
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
4-bromo-2-(3-propoxypiperidin-1-yl)benzenecarbothioamide
CID 114902998
4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 102957989
4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 107227442
4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
CID 114903271
4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
CID 114903334

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide (CID 114903552) is 4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide is CCC1CN(c2cc(Br)ccc2C(N)=S)CCS1.
What is the InChIKey of 4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide?
The InChIKey is WOLHASLUFATMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S2/c1-2-10-8-16(5-6-18-10)12-7-9(14)3-4-11(12)13(15)17/h3-4,7,10H,2,5-6,8H2,1H3,(H2,15,17).
What are the key properties of 4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide?
4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide has a molecular weight of 345.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-ethylthiomorpholin-4-yl)benzenecarbothioamide is sourced from PubChem (CID 114903552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).