3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide

C9H13N3O4S3 — CID 43552526

IUPAC3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)NCCS(N)(=O)=O)c1
InChIInChI=1S/C9H13N3O4S3/c10-9(17)7-2-1-3-8(6-7)19(15,16)12-4-5-18(11,13)14/h1-3,6,12H,4-5H2,(H2,10,17)(H2,11,13,14)
InChIKeyKIXPIAGLVUNBGV-UHFFFAOYSA-N
MW323.42 g/mol
LogP-1.11
Rot. Bonds6

About 3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide

3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide (PubChem CID 43552526) has the molecular formula C9H13N3O4S3 and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide
PubChem CID43552526
Molecular FormulaC9H13N3O4S3
Molecular Weight323.42 g/mol
Exact Mass323.01
IUPAC Name3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)NCCS(N)(=O)=O)c1
InChIInChI=1S/C9H13N3O4S3/c10-9(17)7-2-1-3-8(6-7)19(15,16)12-4-5-18(11,13)14/h1-3,6,12H,4-5H2,(H2,10,17)(H2,11,13,14)
InChIKeyKIXPIAGLVUNBGV-UHFFFAOYSA-N
XLogP-1.11
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
2-[2-[(3-carbamothioylphenyl)sulfonylamino]ethoxy]acetamide
CID 106237183
2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethylacetamide
CID 43567096
3-(2-pyridin-2-ylethylsulfamoyl)benzenecarbothioamide
CID 29293837
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide
CID 63330559
2-[(3-carbamothioylphenyl)sulfonylamino]-N-methylacetamide
CID 43310617
3-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]benzenecarbothioamide
CID 63239809
3-(2-hydroxyethylsulfamoyl)benzamide
CID 69287741
3-(butan-2-ylsulfamoyl)benzenecarbothioamide
CID 24711607
3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 43131461
3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 82872977
3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 81042057

Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide (CID 43552526) is 3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide is NC(=S)c1cccc(S(=O)(=O)NCCS(N)(=O)=O)c1.
What is the InChIKey of 3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide?
The InChIKey is KIXPIAGLVUNBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S3/c10-9(17)7-2-1-3-8(6-7)19(15,16)12-4-5-18(11,13)14/h1-3,6,12H,4-5H2,(H2,10,17)(H2,11,13,14).
What are the key properties of 3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide?
3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide has a molecular weight of 323.42 g/mol, XLogP of -1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 43552526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).