1-(3,4-dimethoxyphenyl)-3-(1-propylpiperidin-4-yl)thiourea

C17H27N3O2S — CID 971659

IUPAC1-(3,4-dimethoxyphenyl)-3-(1-propylpiperidin-4-yl)thiourea
SMILESCCCN1CCC(NC(=S)Nc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C17H27N3O2S/c1-4-9-20-10-7-13(8-11-20)18-17(23)19-14-5-6-15(21-2)16(12-14)22-3/h5-6,12-13H,4,7-11H2,1-3H3,(H2,18,19,23)
InChIKeyHCVSVMKBZZBYHE-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.86
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-(1-propylpiperidin-4-yl)thiourea

1-(3,4-dimethoxyphenyl)-3-(1-propylpiperidin-4-yl)thiourea (PubChem CID 971659) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(1-propylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(1-propylpiperidin-4-yl)thiourea
PubChem CID971659
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(1-propylpiperidin-4-yl)thiourea
SMILESCCCN1CCC(NC(=S)Nc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C17H27N3O2S/c1-4-9-20-10-7-13(8-11-20)18-17(23)19-14-5-6-15(21-2)16(12-14)22-3/h5-6,12-13H,4,7-11H2,1-3H3,(H2,18,19,23)
InChIKeyHCVSVMKBZZBYHE-UHFFFAOYSA-N
XLogP2.86
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)-3-(1-propylpiperidin-4-yl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(1-propylpiperidin-4-yl)thiourea (CID 971659) is 1-(3,4-dimethoxyphenyl)-3-(1-propylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(1-propylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(1-propylpiperidin-4-yl)thiourea is CCCN1CCC(NC(=S)Nc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(1-propylpiperidin-4-yl)thiourea?
The InChIKey is HCVSVMKBZZBYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-4-9-20-10-7-13(8-11-20)18-17(23)19-14-5-6-15(21-2)16(12-14)22-3/h5-6,12-13H,4,7-11H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(1-propylpiperidin-4-yl)thiourea?
1-(3,4-dimethoxyphenyl)-3-(1-propylpiperidin-4-yl)thiourea has a molecular weight of 337.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(1-propylpiperidin-4-yl)thiourea is sourced from PubChem (CID 971659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).