1-(benzenesulfonyl)-3-cyclohexylthiourea

C13H18N2O2S2 — CID 726364

IUPAC1-(benzenesulfonyl)-3-cyclohexylthiourea
SMILESO=S(=O)(NC(=S)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C13H18N2O2S2/c16-19(17,12-9-5-2-6-10-12)15-13(18)14-11-7-3-1-4-8-11/h2,5-6,9-11H,1,3-4,7-8H2,(H2,14,15,18)
InChIKeyKXTQOXUYGWFXGV-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.17
Rot. Bonds3

About 1-(benzenesulfonyl)-3-cyclohexylthiourea

1-(benzenesulfonyl)-3-cyclohexylthiourea (PubChem CID 726364) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-cyclohexylthiourea
PubChem CID726364
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name1-(benzenesulfonyl)-3-cyclohexylthiourea
SMILESO=S(=O)(NC(=S)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C13H18N2O2S2/c16-19(17,12-9-5-2-6-10-12)15-13(18)14-11-7-3-1-4-8-11/h2,5-6,9-11H,1,3-4,7-8H2,(H2,14,15,18)
InChIKeyKXTQOXUYGWFXGV-UHFFFAOYSA-N
XLogP2.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-cyclohexylthiourea?
The IUPAC name of 1-(benzenesulfonyl)-3-cyclohexylthiourea (CID 726364) is 1-(benzenesulfonyl)-3-cyclohexylthiourea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-cyclohexylthiourea?
The canonical SMILES for 1-(benzenesulfonyl)-3-cyclohexylthiourea is O=S(=O)(NC(=S)NC1CCCCC1)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-cyclohexylthiourea?
The InChIKey is KXTQOXUYGWFXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c16-19(17,12-9-5-2-6-10-12)15-13(18)14-11-7-3-1-4-8-11/h2,5-6,9-11H,1,3-4,7-8H2,(H2,14,15,18).
What are the key properties of 1-(benzenesulfonyl)-3-cyclohexylthiourea?
1-(benzenesulfonyl)-3-cyclohexylthiourea has a molecular weight of 298.43 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-cyclohexylthiourea is sourced from PubChem (CID 726364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).