4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene

C9H13N3O2S2 — CID 114959540

IUPAC4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene
SMILESCN(Cc1cc(C#CCN)cs1)S(N)(=O)=O
InChIInChI=1S/C9H13N3O2S2/c1-12(16(11,13)14)6-9-5-8(7-15-9)3-2-4-10/h5,7H,4,6,10H2,1H3,(H2,11,13,14)
InChIKeyYXACIAQEAYXIDS-UHFFFAOYSA-N
MW259.36 g/mol
LogP-0.31
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene

4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene (PubChem CID 114959540) has the molecular formula C9H13N3O2S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene
PubChem CID114959540
Molecular FormulaC9H13N3O2S2
Molecular Weight259.36 g/mol
Exact Mass259.04
IUPAC Name4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene
SMILESCN(Cc1cc(C#CCN)cs1)S(N)(=O)=O
InChIInChI=1S/C9H13N3O2S2/c1-12(16(11,13)14)6-9-5-8(7-15-9)3-2-4-10/h5,7H,4,6,10H2,1H3,(H2,11,13,14)
InChIKeyYXACIAQEAYXIDS-UHFFFAOYSA-N
XLogP-0.31
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 79850307
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide
CID 63246402
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide
CID 103415589
2-(3-aminoprop-1-ynyl)-4-[[methyl(sulfamoyl)amino]methyl]thiophene
CID 114959539
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide
CID 54984326
4-(3-hydroxyprop-1-ynyl)-2-[[methyl(methylsulfamoyl)amino]methyl]thiophene
CID 114811900
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-methylsulfanylacetamide
CID 54984752
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide
CID 82842277
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylbutanamide
CID 54984704
4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl-methylamino]benzonitrile
CID 62981036
ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate
CID 114465712
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-hydroxy-N-methylpyridine-4-carboxamide
CID 81436154

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene (CID 114959540) is 4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene is CN(Cc1cc(C#CCN)cs1)S(N)(=O)=O.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene?
The InChIKey is YXACIAQEAYXIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S2/c1-12(16(11,13)14)6-9-5-8(7-15-9)3-2-4-10/h5,7H,4,6,10H2,1H3,(H2,11,13,14).
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene?
4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene has a molecular weight of 259.36 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene is sourced from PubChem (CID 114959540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).