1-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea

C15H23N3OS — CID 2958916

IUPAC1-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCN2CCCC2)cc1
InChIInChI=1S/C15H23N3OS/c1-19-14-7-5-13(6-8-14)17-15(20)16-9-4-12-18-10-2-3-11-18/h5-8H,2-4,9-12H2,1H3,(H2,16,17,20)
InChIKeyMIYKMNGJHORZFN-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.47
Rot. Bonds6

About 1-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea

1-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea (PubChem CID 2958916) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
PubChem CID2958916
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name1-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCN2CCCC2)cc1
InChIInChI=1S/C15H23N3OS/c1-19-14-7-5-13(6-8-14)17-15(20)16-9-4-12-18-10-2-3-11-18/h5-8H,2-4,9-12H2,1H3,(H2,16,17,20)
InChIKeyMIYKMNGJHORZFN-UHFFFAOYSA-N
XLogP2.47
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea (CID 2958916) is 1-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea is COc1ccc(NC(=S)NCCCN2CCCC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea?
The InChIKey is MIYKMNGJHORZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-19-14-7-5-13(6-8-14)17-15(20)16-9-4-12-18-10-2-3-11-18/h5-8H,2-4,9-12H2,1H3,(H2,16,17,20).
What are the key properties of 1-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea?
1-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea has a molecular weight of 293.44 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea is sourced from PubChem (CID 2958916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).