2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide

C11H8BrClN2O2S3 — CID 64918102

IUPAC2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C11H8BrClN2O2S3/c12-9-3-4-10(19-9)20(16,17)15-8-5-6(13)1-2-7(8)11(14)18/h1-5,15H,(H2,14,18)
InChIKeyWQBJFUZYRUNOQW-UHFFFAOYSA-N
MW411.76 g/mol
LogP3.60
Rot. Bonds4

About 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide

2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide (PubChem CID 64918102) has the molecular formula C11H8BrClN2O2S3 and a molecular weight of 411.76 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
PubChem CID64918102
Molecular FormulaC11H8BrClN2O2S3
Molecular Weight411.76 g/mol
Exact Mass409.86
IUPAC Name2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C11H8BrClN2O2S3/c12-9-3-4-10(19-9)20(16,17)15-8-5-6(13)1-2-7(8)11(14)18/h1-5,15H,(H2,14,18)
InChIKeyWQBJFUZYRUNOQW-UHFFFAOYSA-N
XLogP3.60
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.76
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(4-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 107799016
2-[(5-bromo-3-pyridinyl)sulfonylamino]-4-chlorobenzenecarbothioamide
CID 64919830
4-chloro-2-[(5-chlorothiophen-2-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide
CID 77050384
2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-4-chlorobenzoic acid
CID 80577224
2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide
CID 64917473
3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide
CID 43343845
4-chloro-2-(pyridin-3-ylsulfonylamino)benzenecarbothioamide
CID 64917258
4-bromo-2-[(4-bromophenyl)sulfonylamino]benzenecarbothioamide
CID 107799027
5-bromo-N-(2-chloro-5-fluorophenyl)thiophene-2-sulfonamide
CID 113231173
5-bromo-N-(2,4-dibromophenyl)thiophene-2-sulfonamide
CID 22773592
[(5-bromothiophen-2-yl)sulfonylamino]thiourea
CID 65214417
5-bromo-N-(4-bromo-2,5-difluorophenyl)thiophene-2-sulfonamide
CID 103844048

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide?
The IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide (CID 64918102) is 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide is NC(=S)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide?
The InChIKey is WQBJFUZYRUNOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2S3/c12-9-3-4-10(19-9)20(16,17)15-8-5-6(13)1-2-7(8)11(14)18/h1-5,15H,(H2,14,18).
What are the key properties of 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide?
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide has a molecular weight of 411.76 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)sulfonylamino]-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 64918102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).