2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide

C11H13BrN2S2 — CID 107277311

IUPAC2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCSCC2)cc1Br
InChIInChI=1S/C11H13BrN2S2/c12-10-7-8(1-2-9(10)11(13)15)14-3-5-16-6-4-14/h1-2,7H,3-6H2,(H2,13,15)
InChIKeyDWYALOVBXIDQQY-UHFFFAOYSA-N
MW317.28 g/mol
LogP2.64
Rot. Bonds2

About 2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide

2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide (PubChem CID 107277311) has the molecular formula C11H13BrN2S2 and a molecular weight of 317.28 g/mol. Its IUPAC name is 2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
PubChem CID107277311
Molecular FormulaC11H13BrN2S2
Molecular Weight317.28 g/mol
Exact Mass315.97
IUPAC Name2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCSCC2)cc1Br
InChIInChI=1S/C11H13BrN2S2/c12-10-7-8(1-2-9(10)11(13)15)14-3-5-16-6-4-14/h1-2,7H,3-6H2,(H2,13,15)
InChIKeyDWYALOVBXIDQQY-UHFFFAOYSA-N
XLogP2.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 52.64
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

2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 107277398
2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
CID 107277757
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107278204
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide
CID 107277408
2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide
CID 107277783
2-bromo-4-(2,3-dimethylthiomorpholin-4-yl)benzenecarbothioamide
CID 107278137
2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 107277789
2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 107277787
2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide
CID 107277995
2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
CID 112736135
2-amino-4-thiomorpholin-4-ylbenzoic acid
CID 104500038

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide?
The IUPAC name of 2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide (CID 107277311) is 2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide is NC(=S)c1ccc(N2CCSCC2)cc1Br.
What is the InChIKey of 2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide?
The InChIKey is DWYALOVBXIDQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2S2/c12-10-7-8(1-2-9(10)11(13)15)14-3-5-16-6-4-14/h1-2,7H,3-6H2,(H2,13,15).
What are the key properties of 2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide?
2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide has a molecular weight of 317.28 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide is sourced from PubChem (CID 107277311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).