4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide

C13H13BrN2O2S3 — CID 106920245

IUPAC4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NCc2ccc(Br)s2)ccc1C(N)=S
InChIInChI=1S/C13H13BrN2O2S3/c1-8-6-10(3-4-11(8)13(15)19)21(17,18)16-7-9-2-5-12(14)20-9/h2-6,16H,7H2,1H3,(H2,15,19)
InChIKeyPNYGZLRNLDAVBR-UHFFFAOYSA-N
MW405.36 g/mol
LogP2.93
Rot. Bonds5

About 4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide

4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide (PubChem CID 106920245) has the molecular formula C13H13BrN2O2S3 and a molecular weight of 405.36 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide
PubChem CID106920245
Molecular FormulaC13H13BrN2O2S3
Molecular Weight405.36 g/mol
Exact Mass403.93
IUPAC Name4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)NCc2ccc(Br)s2)ccc1C(N)=S
InChIInChI=1S/C13H13BrN2O2S3/c1-8-6-10(3-4-11(8)13(15)19)21(17,18)16-7-9-2-5-12(14)20-9/h2-6,16H,7H2,1H3,(H2,15,19)
InChIKeyPNYGZLRNLDAVBR-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-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide
CID 61127962
2-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106920293
4-amino-N-[(5-bromothiophen-2-yl)methyl]benzenesulfonamide
CID 61127357
4-[(5-bromo-1,3-thiazol-2-yl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920069
5-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-fluorobenzoic acid
CID 60745473
2-methyl-4-(3-methylsulfonylpropylsulfamoyl)benzenecarbothioamide
CID 106920150
2-methyl-4-(thian-4-ylmethylsulfamoyl)benzenecarbothioamide
CID 106920364
3-[(5-bromothiophen-2-yl)methylsulfamoyl]-4-methylbenzoic acid
CID 60745057
4-(2-ethylsulfinylethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920372
2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
CID 106920339
4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920025
2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide
CID 106920370

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide (CID 106920245) is 4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide is Cc1cc(S(=O)(=O)NCc2ccc(Br)s2)ccc1C(N)=S.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide?
The InChIKey is PNYGZLRNLDAVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S3/c1-8-6-10(3-4-11(8)13(15)19)21(17,18)16-7-9-2-5-12(14)20-9/h2-6,16H,7H2,1H3,(H2,15,19).
What are the key properties of 4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide?
4-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-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-[(5-bromothiophen-2-yl)methylsulfamoyl]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 106920245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).