3-(3,5-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea

C20H27N3OS — CID 3677628

IUPAC3-(3,5-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea
SMILESCOCCCN(C(=S)Nc1cc(C)cc(C)c1)C(C)c1ccncc1
InChIInChI=1S/C20H27N3OS/c1-15-12-16(2)14-19(13-15)22-20(25)23(10-5-11-24-4)17(3)18-6-8-21-9-7-18/h6-9,12-14,17H,5,10-11H2,1-4H3,(H,22,25)
InChIKeyWEMLCRRYNRMXCR-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.49
Rot. Bonds7

About 3-(3,5-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea

3-(3,5-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea (PubChem CID 3677628) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea
PubChem CID3677628
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name3-(3,5-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea
SMILESCOCCCN(C(=S)Nc1cc(C)cc(C)c1)C(C)c1ccncc1
InChIInChI=1S/C20H27N3OS/c1-15-12-16(2)14-19(13-15)22-20(25)23(10-5-11-24-4)17(3)18-6-8-21-9-7-18/h6-9,12-14,17H,5,10-11H2,1-4H3,(H,22,25)
InChIKeyWEMLCRRYNRMXCR-UHFFFAOYSA-N
XLogP4.49
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
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 3-(3,5-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea?
The IUPAC name of 3-(3,5-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea (CID 3677628) is 3-(3,5-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea?
The canonical SMILES for 3-(3,5-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea is COCCCN(C(=S)Nc1cc(C)cc(C)c1)C(C)c1ccncc1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea?
The InChIKey is WEMLCRRYNRMXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-15-12-16(2)14-19(13-15)22-20(25)23(10-5-11-24-4)17(3)18-6-8-21-9-7-18/h6-9,12-14,17H,5,10-11H2,1-4H3,(H,22,25).
What are the key properties of 3-(3,5-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea?
3-(3,5-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea has a molecular weight of 357.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-1-(3-methoxypropyl)-1-(1-pyridin-4-ylethyl)thiourea is sourced from PubChem (CID 3677628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).