1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylthiourea

C15H24N2O3S2 — CID 3052131

IUPAC1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylthiourea
SMILESCCCCNC(=S)NS(=O)(=O)c1ccc(OCCC)cc1C
InChIInChI=1S/C15H24N2O3S2/c1-4-6-9-16-15(21)17-22(18,19)14-8-7-13(11-12(14)3)20-10-5-2/h7-8,11H,4-6,9-10H2,1-3H3,(H2,16,17,21)
InChIKeyQPALKFZVQLCWLZ-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.74
Rot. Bonds8

About 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylthiourea

1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylthiourea (PubChem CID 3052131) has the molecular formula C15H24N2O3S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylthiourea.

Molecular Properties

Compound Name1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylthiourea
PubChem CID3052131
Molecular FormulaC15H24N2O3S2
Molecular Weight344.50 g/mol
Exact Mass344.12
IUPAC Name1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylthiourea
SMILESCCCCNC(=S)NS(=O)(=O)c1ccc(OCCC)cc1C
InChIInChI=1S/C15H24N2O3S2/c1-4-6-9-16-15(21)17-22(18,19)14-8-7-13(11-12(14)3)20-10-5-2/h7-8,11H,4-6,9-10H2,1-3H3,(H2,16,17,21)
InChIKeyQPALKFZVQLCWLZ-UHFFFAOYSA-N
XLogP2.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.74
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-(2-methyl-4-propoxyphenyl)sulfonylthiourea?
The IUPAC name of 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylthiourea (CID 3052131) is 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylthiourea.
What is the SMILES notation for 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylthiourea?
The canonical SMILES for 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylthiourea is CCCCNC(=S)NS(=O)(=O)c1ccc(OCCC)cc1C.
What is the InChIKey of 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylthiourea?
The InChIKey is QPALKFZVQLCWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S2/c1-4-6-9-16-15(21)17-22(18,19)14-8-7-13(11-12(14)3)20-10-5-2/h7-8,11H,4-6,9-10H2,1-3H3,(H2,16,17,21).
What are the key properties of 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylthiourea?
1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylthiourea has a molecular weight of 344.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methyl-4-propoxyphenyl)sulfonylthiourea is sourced from PubChem (CID 3052131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).