1-pentylsulfonyl-1-sulfanylurea

C6H14N2O3S2 — CID 87734957

IUPAC1-pentylsulfonyl-1-sulfanylurea
SMILESCCCCCS(=O)(=O)N(S)C(N)=O
InChIInChI=1S/C6H14N2O3S2/c1-2-3-4-5-13(10,11)8(12)6(7)9/h12H,2-5H2,1H3,(H2,7,9)
InChIKeyPTZIDMAOLSMBRK-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.73
Rot. Bonds5

About 1-pentylsulfonyl-1-sulfanylurea

1-pentylsulfonyl-1-sulfanylurea (PubChem CID 87734957) has the molecular formula C6H14N2O3S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-pentylsulfonyl-1-sulfanylurea.

Molecular Properties

Compound Name1-pentylsulfonyl-1-sulfanylurea
PubChem CID87734957
Molecular FormulaC6H14N2O3S2
Molecular Weight226.32 g/mol
Exact Mass226.04
IUPAC Name1-pentylsulfonyl-1-sulfanylurea
SMILESCCCCCS(=O)(=O)N(S)C(N)=O
InChIInChI=1S/C6H14N2O3S2/c1-2-3-4-5-13(10,11)8(12)6(7)9/h12H,2-5H2,1H3,(H2,7,9)
InChIKeyPTZIDMAOLSMBRK-UHFFFAOYSA-N
XLogP0.73
TPSA80.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-pentylsulfonyl-1-sulfanylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-pentylsulfonyl-1-sulfanylurea?
The IUPAC name of 1-pentylsulfonyl-1-sulfanylurea (CID 87734957) is 1-pentylsulfonyl-1-sulfanylurea.
What is the SMILES notation for 1-pentylsulfonyl-1-sulfanylurea?
The canonical SMILES for 1-pentylsulfonyl-1-sulfanylurea is CCCCCS(=O)(=O)N(S)C(N)=O.
What is the InChIKey of 1-pentylsulfonyl-1-sulfanylurea?
The InChIKey is PTZIDMAOLSMBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O3S2/c1-2-3-4-5-13(10,11)8(12)6(7)9/h12H,2-5H2,1H3,(H2,7,9).
What are the key properties of 1-pentylsulfonyl-1-sulfanylurea?
1-pentylsulfonyl-1-sulfanylurea has a molecular weight of 226.32 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylsulfonyl-1-sulfanylurea is sourced from PubChem (CID 87734957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).