1-(benzenesulfonyl)-3-butylthiourea

C11H16N2O2S2 — CID 71393049

IUPAC1-(benzenesulfonyl)-3-butylthiourea
SMILESCCCCNC(=S)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16N2O2S2/c1-2-3-9-12-11(16)13-17(14,15)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,16)
InChIKeyCACRJRYKCFEMMQ-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.64
Rot. Bonds5

About 1-(benzenesulfonyl)-3-butylthiourea

1-(benzenesulfonyl)-3-butylthiourea (PubChem CID 71393049) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-butylthiourea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-butylthiourea
PubChem CID71393049
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name1-(benzenesulfonyl)-3-butylthiourea
SMILESCCCCNC(=S)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16N2O2S2/c1-2-3-9-12-11(16)13-17(14,15)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,16)
InChIKeyCACRJRYKCFEMMQ-UHFFFAOYSA-N
XLogP1.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(benzenesulfonyl)-3-butylthiourea?
The IUPAC name of 1-(benzenesulfonyl)-3-butylthiourea (CID 71393049) is 1-(benzenesulfonyl)-3-butylthiourea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-butylthiourea?
The canonical SMILES for 1-(benzenesulfonyl)-3-butylthiourea is CCCCNC(=S)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-butylthiourea?
The InChIKey is CACRJRYKCFEMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-2-3-9-12-11(16)13-17(14,15)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,16).
What are the key properties of 1-(benzenesulfonyl)-3-butylthiourea?
1-(benzenesulfonyl)-3-butylthiourea has a molecular weight of 272.39 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-butylthiourea is sourced from PubChem (CID 71393049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).