3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide

C11H8BrClN4O2S2 — CID 80694565

IUPAC3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)c(S(=O)(=O)Nc2cnc(Br)cn2)c1
InChIInChI=1S/C11H8BrClN4O2S2/c12-9-4-16-10(5-15-9)17-21(18,19)8-3-6(11(14)20)1-2-7(8)13/h1-5H,(H2,14,20)(H,16,17)
InChIKeyJYSOZBZNMUZKJH-UHFFFAOYSA-N
MW407.70 g/mol
LogP2.33
Rot. Bonds4

About 3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide

3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide (PubChem CID 80694565) has the molecular formula C11H8BrClN4O2S2 and a molecular weight of 407.70 g/mol. Its IUPAC name is 3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide
PubChem CID80694565
Molecular FormulaC11H8BrClN4O2S2
Molecular Weight407.70 g/mol
Exact Mass405.90
IUPAC Name3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)c(S(=O)(=O)Nc2cnc(Br)cn2)c1
InChIInChI=1S/C11H8BrClN4O2S2/c12-9-4-16-10(5-15-9)17-21(18,19)8-3-6(11(14)20)1-2-7(8)13/h1-5H,(H2,14,20)(H,16,17)
InChIKeyJYSOZBZNMUZKJH-UHFFFAOYSA-N
XLogP2.33
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.70
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(2-methyl-3-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 80695700
4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80695158
4-chloro-3-(cyclopropylsulfamoyl)benzenecarbothioamide
CID 80704050
4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80694028
N-(5-bromopyrazin-2-yl)-2-hydroxybenzenesulfonamide
CID 81245361
N-(5-bromopyrazin-2-yl)-4-chloro-2-methoxybenzenesulfonamide
CID 115733519
4-amino-2-[(5-bromopyrazin-2-yl)sulfamoyl]benzoic acid
CID 102931334
3-chloro-4-(pyrimidin-5-ylsulfamoyl)benzenecarbothioamide
CID 107588792
4-[(5-chloro-2-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 28893727
N-(5-bromopyrazin-2-yl)-6-chloro-1H-indole-3-sulfonamide
CID 150603744
4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
CID 80704139
3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106277456

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide?
The IUPAC name of 3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide (CID 80694565) is 3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide?
The canonical SMILES for 3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide is NC(=S)c1ccc(Cl)c(S(=O)(=O)Nc2cnc(Br)cn2)c1.
What is the InChIKey of 3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide?
The InChIKey is JYSOZBZNMUZKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN4O2S2/c12-9-4-16-10(5-15-9)17-21(18,19)8-3-6(11(14)20)1-2-7(8)13/h1-5H,(H2,14,20)(H,16,17).
What are the key properties of 3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide?
3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide has a molecular weight of 407.70 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromopyrazin-2-yl)sulfamoyl]-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 80694565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).