1-cyclohexyl-3-(4-methylphenyl)sulfonylthiourea

C14H20N2O2S2 — CID 2140705

IUPAC1-cyclohexyl-3-(4-methylphenyl)sulfonylthiourea
SMILESCc1ccc(S(=O)(=O)NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C14H20N2O2S2/c1-11-7-9-13(10-8-11)20(17,18)16-14(19)15-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,15,16,19)
InChIKeyZXRDXVAFRQBJQE-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.48
Rot. Bonds3

About 1-cyclohexyl-3-(4-methylphenyl)sulfonylthiourea

1-cyclohexyl-3-(4-methylphenyl)sulfonylthiourea (PubChem CID 2140705) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4-methylphenyl)sulfonylthiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(4-methylphenyl)sulfonylthiourea
PubChem CID2140705
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name1-cyclohexyl-3-(4-methylphenyl)sulfonylthiourea
SMILESCc1ccc(S(=O)(=O)NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C14H20N2O2S2/c1-11-7-9-13(10-8-11)20(17,18)16-14(19)15-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,15,16,19)
InChIKeyZXRDXVAFRQBJQE-UHFFFAOYSA-N
XLogP2.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.48
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-cyclohexyl-3-(4-methylphenyl)sulfonylthiourea?
The IUPAC name of 1-cyclohexyl-3-(4-methylphenyl)sulfonylthiourea (CID 2140705) is 1-cyclohexyl-3-(4-methylphenyl)sulfonylthiourea.
What is the SMILES notation for 1-cyclohexyl-3-(4-methylphenyl)sulfonylthiourea?
The canonical SMILES for 1-cyclohexyl-3-(4-methylphenyl)sulfonylthiourea is Cc1ccc(S(=O)(=O)NC(=S)NC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-(4-methylphenyl)sulfonylthiourea?
The InChIKey is ZXRDXVAFRQBJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-11-7-9-13(10-8-11)20(17,18)16-14(19)15-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,15,16,19).
What are the key properties of 1-cyclohexyl-3-(4-methylphenyl)sulfonylthiourea?
1-cyclohexyl-3-(4-methylphenyl)sulfonylthiourea has a molecular weight of 312.46 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4-methylphenyl)sulfonylthiourea is sourced from PubChem (CID 2140705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).