3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea

C22H23N3OS — CID 4276107

IUPAC3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccc(C)cc2)Cc2ccccn2)cc1
InChIInChI=1S/C22H23N3OS/c1-17-6-8-18(9-7-17)15-25(16-20-5-3-4-14-23-20)22(27)24-19-10-12-21(26-2)13-11-19/h3-14H,15-16H2,1-2H3,(H,24,27)
InChIKeySNVQQCOTYWZHDX-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.80
Rot. Bonds6

About 3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea

3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 4276107) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
PubChem CID4276107
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccc(C)cc2)Cc2ccccn2)cc1
InChIInChI=1S/C22H23N3OS/c1-17-6-8-18(9-7-17)15-25(16-20-5-3-4-14-23-20)22(27)24-19-10-12-21(26-2)13-11-19/h3-14H,15-16H2,1-2H3,(H,24,27)
InChIKeySNVQQCOTYWZHDX-UHFFFAOYSA-N
XLogP4.80
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea (CID 4276107) is 3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea is COc1ccc(NC(=S)N(Cc2ccc(C)cc2)Cc2ccccn2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is SNVQQCOTYWZHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-17-6-8-18(9-7-17)15-25(16-20-5-3-4-14-23-20)22(27)24-19-10-12-21(26-2)13-11-19/h3-14H,15-16H2,1-2H3,(H,24,27).
What are the key properties of 3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea?
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 377.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 4276107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).