3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide

C11H9BrN2O2S3 — CID 43343845

IUPAC3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide
SMILESNC(=S)c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C11H9BrN2O2S3/c12-9-4-5-10(18-9)19(15,16)14-8-3-1-2-7(6-8)11(13)17/h1-6,14H,(H2,13,17)
InChIKeyDINBTKKQVPZUHN-UHFFFAOYSA-N
MW377.31 g/mol
LogP2.95
Rot. Bonds4

About 3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide

3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide (PubChem CID 43343845) has the molecular formula C11H9BrN2O2S3 and a molecular weight of 377.31 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide
PubChem CID43343845
Molecular FormulaC11H9BrN2O2S3
Molecular Weight377.31 g/mol
Exact Mass375.90
IUPAC Name3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide
SMILESNC(=S)c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C11H9BrN2O2S3/c12-9-4-5-10(18-9)19(15,16)14-8-3-1-2-7(6-8)11(13)17/h1-6,14H,(H2,13,17)
InChIKeyDINBTKKQVPZUHN-UHFFFAOYSA-N
XLogP2.95
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 52.95
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

3-[(5-bromothiophen-2-yl)sulfonylamino]benzamide
CID 18084682
3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide
CID 29298153
3-[(5-bromothiophen-2-yl)sulfonylamino]-N-methylbenzamide
CID 31580807
5-[(3-methylphenyl)sulfamoyl]thiophene-2-carbothioamide
CID 106270162
1-[3-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-3-phenylurea
CID 31075750
2-[3-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]acetic acid
CID 65345395
5-bromo-N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 2198378
3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104
5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide
CID 27658375
5-bromo-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]thiophene-2-sulfonamide
CID 126134587
N-(4-aminophenyl)-5-bromothiophene-2-sulfonamide
CID 43166676
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide (CID 43343845) is 3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide is NC(=S)c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide?
The InChIKey is DINBTKKQVPZUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S3/c12-9-4-5-10(18-9)19(15,16)14-8-3-1-2-7(6-8)11(13)17/h1-6,14H,(H2,13,17).
What are the key properties of 3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide?
3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide has a molecular weight of 377.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 43343845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).