3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea

C19H23N3O2S — CID 5046836

IUPAC3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccccn2)CC2CCCO2)cc1
InChIInChI=1S/C19H23N3O2S/c1-23-17-9-7-15(8-10-17)21-19(25)22(14-18-6-4-12-24-18)13-16-5-2-3-11-20-16/h2-3,5,7-11,18H,4,6,12-14H2,1H3,(H,21,25)
InChIKeyIXIDZNKNTIJLKA-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.47
Rot. Bonds6

About 3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea

3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 5046836) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID5046836
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccccn2)CC2CCCO2)cc1
InChIInChI=1S/C19H23N3O2S/c1-23-17-9-7-15(8-10-17)21-19(25)22(14-18-6-4-12-24-18)13-16-5-2-3-11-20-16/h2-3,5,7-11,18H,4,6,12-14H2,1H3,(H,21,25)
InChIKeyIXIDZNKNTIJLKA-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-chloro-3-methylphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17387841
3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17369615
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40560236
1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 40626663
3-(4-ethoxyphenyl)-1-[(2-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3276529
3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17369668
3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4988126
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137598
1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 4613982
3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374913
2,6-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 91780551

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea (CID 5046836) is 3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea is COc1ccc(NC(=S)N(Cc2ccccn2)CC2CCCO2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is IXIDZNKNTIJLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-23-17-9-7-15(8-10-17)21-19(25)22(14-18-6-4-12-24-18)13-16-5-2-3-11-20-16/h2-3,5,7-11,18H,4,6,12-14H2,1H3,(H,21,25).
What are the key properties of 3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-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-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 5046836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).