N'-butyl-1-sulfonylmethanediamine

C5H12N2O2S — CID 14817876

IUPACN'-butyl-1-sulfonylmethanediamine
SMILESCCCCNC(N)=S(=O)=O
InChIInChI=1S/C5H12N2O2S/c1-2-3-4-7-5(6)10(8)9/h7H,2-4,6H2,1H3
InChIKeyWECOLEWEIXXNMJ-UHFFFAOYSA-N
MW164.23 g/mol
LogP-0.70
Rot. Bonds3

About N'-butyl-1-sulfonylmethanediamine

N'-butyl-1-sulfonylmethanediamine (PubChem CID 14817876) has the molecular formula C5H12N2O2S and a molecular weight of 164.23 g/mol. Its IUPAC name is N'-butyl-1-sulfonylmethanediamine.

Molecular Properties

Compound NameN'-butyl-1-sulfonylmethanediamine
PubChem CID14817876
Molecular FormulaC5H12N2O2S
Molecular Weight164.23 g/mol
Exact Mass164.06
IUPAC NameN'-butyl-1-sulfonylmethanediamine
SMILESCCCCNC(N)=S(=O)=O
InChIInChI=1S/C5H12N2O2S/c1-2-3-4-7-5(6)10(8)9/h7H,2-4,6H2,1H3
InChIKeyWECOLEWEIXXNMJ-UHFFFAOYSA-N
XLogP-0.70
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-butyl-1-sulfonylmethanediamine?
The IUPAC name of N'-butyl-1-sulfonylmethanediamine (CID 14817876) is N'-butyl-1-sulfonylmethanediamine.
What is the SMILES notation for N'-butyl-1-sulfonylmethanediamine?
The canonical SMILES for N'-butyl-1-sulfonylmethanediamine is CCCCNC(N)=S(=O)=O.
What is the InChIKey of N'-butyl-1-sulfonylmethanediamine?
The InChIKey is WECOLEWEIXXNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2S/c1-2-3-4-7-5(6)10(8)9/h7H,2-4,6H2,1H3.
What are the key properties of N'-butyl-1-sulfonylmethanediamine?
N'-butyl-1-sulfonylmethanediamine has a molecular weight of 164.23 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-1-sulfonylmethanediamine is sourced from PubChem (CID 14817876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).