1-(4-methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea

C20H25N3O4S2 — CID 5049921

IUPAC1-(4-methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1
InChIInChI=1S/C20H25N3O4S2/c1-26-16-8-6-15(7-9-16)21-20(28)22-18-14-17(10-11-19(18)27-2)29(24,25)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13H2,1-2H3,(H2,21,22,28)
InChIKeyJAURXXCDCNUAKD-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.69
Rot. Bonds6

About 1-(4-methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea

1-(4-methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 5049921) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID5049921
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name1-(4-methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1
InChIInChI=1S/C20H25N3O4S2/c1-26-16-8-6-15(7-9-16)21-20(28)22-18-14-17(10-11-19(18)27-2)29(24,25)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13H2,1-2H3,(H2,21,22,28)
InChIKeyJAURXXCDCNUAKD-UHFFFAOYSA-N
XLogP3.69
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea (CID 5049921) is 1-(4-methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea is COc1ccc(NC(=S)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is JAURXXCDCNUAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-26-16-8-6-15(7-9-16)21-20(28)22-18-14-17(10-11-19(18)27-2)29(24,25)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13H2,1-2H3,(H2,21,22,28).
What are the key properties of 1-(4-methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea?
1-(4-methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 435.57 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 5049921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).