1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylthiourea

C14H22N2O3S2 — CID 3052139

IUPAC1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylthiourea
SMILESCCCCNC(=S)NS(=O)(=O)c1ccc(OCC)cc1C
InChIInChI=1S/C14H22N2O3S2/c1-4-6-9-15-14(20)16-21(17,18)13-8-7-12(19-5-2)10-11(13)3/h7-8,10H,4-6,9H2,1-3H3,(H2,15,16,20)
InChIKeyJISVKPCNMFPKHS-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.35
Rot. Bonds7

About 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylthiourea

1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylthiourea (PubChem CID 3052139) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylthiourea.

Molecular Properties

Compound Name1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylthiourea
PubChem CID3052139
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Name1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylthiourea
SMILESCCCCNC(=S)NS(=O)(=O)c1ccc(OCC)cc1C
InChIInChI=1S/C14H22N2O3S2/c1-4-6-9-15-14(20)16-21(17,18)13-8-7-12(19-5-2)10-11(13)3/h7-8,10H,4-6,9H2,1-3H3,(H2,15,16,20)
InChIKeyJISVKPCNMFPKHS-UHFFFAOYSA-N
XLogP2.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylthiourea?
The IUPAC name of 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylthiourea (CID 3052139) is 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylthiourea.
What is the SMILES notation for 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylthiourea?
The canonical SMILES for 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylthiourea is CCCCNC(=S)NS(=O)(=O)c1ccc(OCC)cc1C.
What is the InChIKey of 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylthiourea?
The InChIKey is JISVKPCNMFPKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-4-6-9-15-14(20)16-21(17,18)13-8-7-12(19-5-2)10-11(13)3/h7-8,10H,4-6,9H2,1-3H3,(H2,15,16,20).
What are the key properties of 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylthiourea?
1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylthiourea has a molecular weight of 330.48 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-ethoxy-2-methylphenyl)sulfonylthiourea is sourced from PubChem (CID 3052139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).