2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide

C9H9BrCl2N2O2S2 — CID 114001919

IUPAC2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide
SMILESCC(C(N)=S)S(=O)(=O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C9H9BrCl2N2O2S2/c1-4(9(13)17)18(15,16)14-6-3-2-5(10)7(11)8(6)12/h2-4,14H,1H3,(H2,13,17)
InChIKeyPNAMPVAVVQYSJN-UHFFFAOYSA-N
MW392.13 g/mol
LogP3.17
Rot. Bonds4

About 2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide

2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide (PubChem CID 114001919) has the molecular formula C9H9BrCl2N2O2S2 and a molecular weight of 392.13 g/mol. Its IUPAC name is 2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide.

Molecular Properties

Compound Name2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide
PubChem CID114001919
Molecular FormulaC9H9BrCl2N2O2S2
Molecular Weight392.13 g/mol
Exact Mass389.87
IUPAC Name2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide
SMILESCC(C(N)=S)S(=O)(=O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C9H9BrCl2N2O2S2/c1-4(9(13)17)18(15,16)14-6-3-2-5(10)7(11)8(6)12/h2-4,14H,1H3,(H2,13,17)
InChIKeyPNAMPVAVVQYSJN-UHFFFAOYSA-N
XLogP3.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.13
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-2,5-difluorophenyl)sulfamoyl]propanethioamide
CID 107612208
2-[(2-methyl-3-pyridinyl)sulfamoyl]propanethioamide
CID 79043469
N-(4-bromo-2,3-dichlorophenyl)acetamide
CID 22462548
propan-2-yl N-(4-bromo-2,3-dichlorophenyl)carbamate
CID 107788701
3-(4-bromo-2,3-dichloroanilino)butan-2-ol
CID 107788804
1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine
CID 114002324
N-(4-bromo-2,3-dichlorophenyl)-2-methyl-3-(methylamino)propanamide
CID 114001833
N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide
CID 107794350
3-amino-N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide
CID 107786884
5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide
CID 82704270
2-bromo-N-(4-bromo-2,3-dichlorophenyl)-4-methylbenzenesulfonamide
CID 107792937
2-bromo-N-(4-bromo-2,3-dichlorophenyl)-2-methylpropanamide
CID 107788653

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide?
The IUPAC name of 2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide (CID 114001919) is 2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide.
What is the SMILES notation for 2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide?
The canonical SMILES for 2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide is CC(C(N)=S)S(=O)(=O)Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide?
The InChIKey is PNAMPVAVVQYSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrCl2N2O2S2/c1-4(9(13)17)18(15,16)14-6-3-2-5(10)7(11)8(6)12/h2-4,14H,1H3,(H2,13,17).
What are the key properties of 2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide?
2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide has a molecular weight of 392.13 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide is sourced from PubChem (CID 114001919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).