3-(4-methoxyphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea

C19H25N3O2S — CID 4105084

IUPAC3-(4-methoxyphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea
SMILESCOCCCN(C(=S)Nc1ccc(OC)cc1)C(C)c1ccncc1
InChIInChI=1S/C19H25N3O2S/c1-15(16-9-11-20-12-10-16)22(13-4-14-23-2)19(25)21-17-5-7-18(24-3)8-6-17/h5-12,15H,4,13-14H2,1-3H3,(H,21,25)
InChIKeyJQMUQDSAQKBPMB-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.89
Rot. Bonds8

About 3-(4-methoxyphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea

3-(4-methoxyphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea (PubChem CID 4105084) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea
PubChem CID4105084
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name3-(4-methoxyphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea
SMILESCOCCCN(C(=S)Nc1ccc(OC)cc1)C(C)c1ccncc1
InChIInChI=1S/C19H25N3O2S/c1-15(16-9-11-20-12-10-16)22(13-4-14-23-2)19(25)21-17-5-7-18(24-3)8-6-17/h5-12,15H,4,13-14H2,1-3H3,(H,21,25)
InChIKeyJQMUQDSAQKBPMB-UHFFFAOYSA-N
XLogP3.89
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
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 3-(4-methoxyphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea?
The IUPAC name of 3-(4-methoxyphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea (CID 4105084) is 3-(4-methoxyphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea is COCCCN(C(=S)Nc1ccc(OC)cc1)C(C)c1ccncc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea?
The InChIKey is JQMUQDSAQKBPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-15(16-9-11-20-12-10-16)22(13-4-14-23-2)19(25)21-17-5-7-18(24-3)8-6-17/h5-12,15H,4,13-14H2,1-3H3,(H,21,25).
What are the key properties of 3-(4-methoxyphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea?
3-(4-methoxyphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea has a molecular weight of 359.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea is sourced from PubChem (CID 4105084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).