1-(4-chlorophenyl)sulfonyl-3-cyclohexylthiourea

C13H17ClN2O2S2 — CID 977699

IUPAC1-(4-chlorophenyl)sulfonyl-3-cyclohexylthiourea
SMILESO=S(=O)(NC(=S)NC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O2S2/c14-10-6-8-12(9-7-10)20(17,18)16-13(19)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,19)
InChIKeyQEYZDTFILPJYQT-UHFFFAOYSA-N
MW332.88 g/mol
LogP2.83
Rot. Bonds3

About 1-(4-chlorophenyl)sulfonyl-3-cyclohexylthiourea

1-(4-chlorophenyl)sulfonyl-3-cyclohexylthiourea (PubChem CID 977699) has the molecular formula C13H17ClN2O2S2 and a molecular weight of 332.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-cyclohexylthiourea
PubChem CID977699
Molecular FormulaC13H17ClN2O2S2
Molecular Weight332.88 g/mol
Exact Mass332.04
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-cyclohexylthiourea
SMILESO=S(=O)(NC(=S)NC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O2S2/c14-10-6-8-12(9-7-10)20(17,18)16-13(19)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,19)
InChIKeyQEYZDTFILPJYQT-UHFFFAOYSA-N
XLogP2.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 52.83
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-(4-chlorophenyl)sulfonyl-3-cyclohexylthiourea?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-cyclohexylthiourea (CID 977699) is 1-(4-chlorophenyl)sulfonyl-3-cyclohexylthiourea.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-cyclohexylthiourea?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-cyclohexylthiourea is O=S(=O)(NC(=S)NC1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-cyclohexylthiourea?
The InChIKey is QEYZDTFILPJYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S2/c14-10-6-8-12(9-7-10)20(17,18)16-13(19)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,19).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-cyclohexylthiourea?
1-(4-chlorophenyl)sulfonyl-3-cyclohexylthiourea has a molecular weight of 332.88 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-cyclohexylthiourea is sourced from PubChem (CID 977699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).