N-(ethylsulfamoyl)but-3-yn-1-amine

C6H12N2O2S — CID 115638461

IUPACN-(ethylsulfamoyl)but-3-yn-1-amine
SMILESC#CCCNS(=O)(=O)NCC
InChIInChI=1S/C6H12N2O2S/c1-3-5-6-8-11(9,10)7-4-2/h1,7-8H,4-6H2,2H3
InChIKeyIFCBCWOYHFBVEV-UHFFFAOYSA-N
MW176.24 g/mol
LogP-0.55
Rot. Bonds5

About N-(ethylsulfamoyl)but-3-yn-1-amine

N-(ethylsulfamoyl)but-3-yn-1-amine (PubChem CID 115638461) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is N-(ethylsulfamoyl)but-3-yn-1-amine.

Molecular Properties

Compound NameN-(ethylsulfamoyl)but-3-yn-1-amine
PubChem CID115638461
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC NameN-(ethylsulfamoyl)but-3-yn-1-amine
SMILESC#CCCNS(=O)(=O)NCC
InChIInChI=1S/C6H12N2O2S/c1-3-5-6-8-11(9,10)7-4-2/h1,7-8H,4-6H2,2H3
InChIKeyIFCBCWOYHFBVEV-UHFFFAOYSA-N
XLogP-0.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(ethylsulfamoyl)but-3-yn-1-amine?
The IUPAC name of N-(ethylsulfamoyl)but-3-yn-1-amine (CID 115638461) is N-(ethylsulfamoyl)but-3-yn-1-amine.
What is the SMILES notation for N-(ethylsulfamoyl)but-3-yn-1-amine?
The canonical SMILES for N-(ethylsulfamoyl)but-3-yn-1-amine is C#CCCNS(=O)(=O)NCC.
What is the InChIKey of N-(ethylsulfamoyl)but-3-yn-1-amine?
The InChIKey is IFCBCWOYHFBVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-3-5-6-8-11(9,10)7-4-2/h1,7-8H,4-6H2,2H3.
What are the key properties of N-(ethylsulfamoyl)but-3-yn-1-amine?
N-(ethylsulfamoyl)but-3-yn-1-amine has a molecular weight of 176.24 g/mol, XLogP of -0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethylsulfamoyl)but-3-yn-1-amine is sourced from PubChem (CID 115638461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).