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

C12H19N3O2S2 — CID 114812159

IUPAC2-(3-aminoprop-1-ynyl)-4-[[methyl(propylsulfamoyl)amino]methyl]thiophene
SMILESCCCNS(=O)(=O)N(C)Cc1csc(C#CCN)c1
InChIInChI=1S/C12H19N3O2S2/c1-3-7-14-19(16,17)15(2)9-11-8-12(18-10-11)5-4-6-13/h8,10,14H,3,6-7,9,13H2,1-2H3
InChIKeyHCMUPGKLJOSPOI-UHFFFAOYSA-N
MW301.44 g/mol
LogP0.73
Rot. Bonds6

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

2-(3-aminoprop-1-ynyl)-4-[[methyl(propylsulfamoyl)amino]methyl]thiophene (PubChem CID 114812159) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4-[[methyl(propylsulfamoyl)amino]methyl]thiophene.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-[[methyl(propylsulfamoyl)amino]methyl]thiophene
PubChem CID114812159
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name2-(3-aminoprop-1-ynyl)-4-[[methyl(propylsulfamoyl)amino]methyl]thiophene
SMILESCCCNS(=O)(=O)N(C)Cc1csc(C#CCN)c1
InChIInChI=1S/C12H19N3O2S2/c1-3-7-14-19(16,17)15(2)9-11-8-12(18-10-11)5-4-6-13/h8,10,14H,3,6-7,9,13H2,1-2H3
InChIKeyHCMUPGKLJOSPOI-UHFFFAOYSA-N
XLogP0.73
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 50.73
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

2-(3-aminoprop-1-ynyl)-4-[[methyl(2,2,2-trifluoroethylsulfamoyl)amino]methyl]thiophene
CID 114812155
2-(3-aminoprop-1-ynyl)-4-[[methyl(sulfamoyl)amino]methyl]thiophene
CID 114959539
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1-cyclopropyl-N-methylmethanesulfonamide
CID 64989411
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N,3,3-trimethylbutane-1-sulfonamide
CID 103521598
4-[[cyclopropylsulfamoyl(methyl)amino]methyl]-2-(3-hydroxyprop-1-ynyl)thiophene
CID 114811885
ethyl N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methylcarbamate
CID 54986771
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfonylpropanamide
CID 104520992
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-2-methylsulfanylacetamide
CID 54986864
1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea
CID 79162956
3-[5-[(propylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 114812190
N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylpentanamide
CID 54986526
3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine
CID 114812153

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-4-[[methyl(propylsulfamoyl)amino]methyl]thiophene?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-[[methyl(propylsulfamoyl)amino]methyl]thiophene (CID 114812159) is 2-(3-aminoprop-1-ynyl)-4-[[methyl(propylsulfamoyl)amino]methyl]thiophene.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-[[methyl(propylsulfamoyl)amino]methyl]thiophene?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-[[methyl(propylsulfamoyl)amino]methyl]thiophene is CCCNS(=O)(=O)N(C)Cc1csc(C#CCN)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-[[methyl(propylsulfamoyl)amino]methyl]thiophene?
The InChIKey is HCMUPGKLJOSPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-3-7-14-19(16,17)15(2)9-11-8-12(18-10-11)5-4-6-13/h8,10,14H,3,6-7,9,13H2,1-2H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-[[methyl(propylsulfamoyl)amino]methyl]thiophene?
2-(3-aminoprop-1-ynyl)-4-[[methyl(propylsulfamoyl)amino]methyl]thiophene has a molecular weight of 301.44 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-4-[[methyl(propylsulfamoyl)amino]methyl]thiophene is sourced from PubChem (CID 114812159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).