4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide

C13H13BrN2O2S3 — CID 106998289

IUPAC4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NCc1cc(Br)cs1
InChIInChI=1S/C13H13BrN2O2S3/c1-8-4-9(13(15)19)2-3-12(8)21(17,18)16-6-11-5-10(14)7-20-11/h2-5,7,16H,6H2,1H3,(H2,15,19)
InChIKeyVSNVWAJYAXQNOU-UHFFFAOYSA-N
MW405.36 g/mol
LogP2.93
Rot. Bonds5

About 4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide

4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide (PubChem CID 106998289) has the molecular formula C13H13BrN2O2S3 and a molecular weight of 405.36 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide
PubChem CID106998289
Molecular FormulaC13H13BrN2O2S3
Molecular Weight405.36 g/mol
Exact Mass403.93
IUPAC Name4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NCc1cc(Br)cs1
InChIInChI=1S/C13H13BrN2O2S3/c1-8-4-9(13(15)19)2-3-12(8)21(17,18)16-6-11-5-10(14)7-20-11/h2-5,7,16H,6H2,1H3,(H2,15,19)
InChIKeyVSNVWAJYAXQNOU-UHFFFAOYSA-N
XLogP2.93
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 52.93
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-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998420
3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998104
4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106998562
3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 106399412
3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 106998653
2,4-dibromo-N-[(4-bromothiophen-2-yl)methyl]benzenesulfonamide
CID 47319560
4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997779
3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide
CID 106998240
3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
CID 106998243
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylthiophene-2-sulfonamide
CID 79987387
4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997804
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide (CID 106998289) is 4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)NCc1cc(Br)cs1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide?
The InChIKey is VSNVWAJYAXQNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S3/c1-8-4-9(13(15)19)2-3-12(8)21(17,18)16-6-11-5-10(14)7-20-11/h2-5,7,16H,6H2,1H3,(H2,15,19).
What are the key properties of 4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide?
4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide has a molecular weight of 405.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106998289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).