3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea

C19H23N3O2S — CID 4522378

IUPAC3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2cccnc2)CC2CCCO2)c1
InChIInChI=1S/C19H23N3O2S/c1-23-17-7-2-6-16(11-17)21-19(25)22(14-18-8-4-10-24-18)13-15-5-3-9-20-12-15/h2-3,5-7,9,11-12,18H,4,8,10,13-14H2,1H3,(H,21,25)
InChIKeyTUZCSCQFEGSRLN-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.47
Rot. Bonds6

About 3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea

3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 4522378) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID4522378
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2cccnc2)CC2CCCO2)c1
InChIInChI=1S/C19H23N3O2S/c1-23-17-7-2-6-16(11-17)21-19(25)22(14-18-8-4-10-24-18)13-15-5-3-9-20-12-15/h2-3,5-7,9,11-12,18H,4,8,10,13-14H2,1H3,(H,21,25)
InChIKeyTUZCSCQFEGSRLN-UHFFFAOYSA-N
XLogP3.47
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea
CID 28947634
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 92965191
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3390068
3-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 55900018
3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582
1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 40626663
N-(oxolan-2-ylmethyl)-3-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 55899400
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3252075
3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17065543
3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55833254

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea (CID 4522378) is 3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea is COc1cccc(NC(=S)N(Cc2cccnc2)CC2CCCO2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is TUZCSCQFEGSRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-23-17-7-2-6-16(11-17)21-19(25)22(14-18-8-4-10-24-18)13-15-5-3-9-20-12-15/h2-3,5-7,9,11-12,18H,4,8,10,13-14H2,1H3,(H,21,25).
What are the key properties of 3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 357.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 4522378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).