3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide

C11H15N3O3S2 — CID 79184838

IUPAC3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide
SMILESNC(=O)CCNS(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C11H15N3O3S2/c12-10(15)5-6-14-19(16,17)9-3-1-8(2-4-9)7-11(13)18/h1-4,14H,5-7H2,(H2,12,15)(H2,13,18)
InChIKeySWRGXFQZSJNWIV-UHFFFAOYSA-N
MW301.39 g/mol
LogP-0.33
Rot. Bonds7

About 3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide

3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide (PubChem CID 79184838) has the molecular formula C11H15N3O3S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide
PubChem CID79184838
Molecular FormulaC11H15N3O3S2
Molecular Weight301.39 g/mol
Exact Mass301.06
IUPAC Name3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide
SMILESNC(=O)CCNS(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C11H15N3O3S2/c12-10(15)5-6-14-19(16,17)9-3-1-8(2-4-9)7-11(13)18/h1-4,14H,5-7H2,(H2,12,15)(H2,13,18)
InChIKeySWRGXFQZSJNWIV-UHFFFAOYSA-N
XLogP-0.33
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-sulfamoylethylsulfamoyl)phenyl]ethanethioamide
CID 79185181
2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide
CID 79185811
2-[4-(benzylsulfamoyl)phenyl]ethanethioamide
CID 79185403
2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide
CID 79196538
5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide
CID 106237168
2-[4-(cyclobutylmethylsulfamoyl)phenyl]ethanethioamide
CID 79184823
3-[[4-(propylamino)phenyl]sulfonylamino]propanamide
CID 62146441
2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide
CID 79185293
2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid
CID 83116835
3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide
CID 54926683
5-[(4-hydroxyphenyl)sulfonylamino]pentanamide
CID 114162417
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of 3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide (CID 79184838) is 3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for 3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for 3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide is NC(=O)CCNS(=O)(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of 3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is SWRGXFQZSJNWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S2/c12-10(15)5-6-14-19(16,17)9-3-1-8(2-4-9)7-11(13)18/h1-4,14H,5-7H2,(H2,12,15)(H2,13,18).
What are the key properties of 3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide?
3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 301.39 g/mol, XLogP of -0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 79184838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).