3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea

C21H22N4OS — CID 5003666

IUPAC3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)N(Cc1cccnc1)Cc1ccccn1
InChIInChI=1S/C21H22N4OS/c1-16-8-9-20(26-2)19(12-16)24-21(27)25(14-17-6-5-10-22-13-17)15-18-7-3-4-11-23-18/h3-13H,14-15H2,1-2H3,(H,24,27)
InChIKeyQLZNMUVBSLXQQS-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.19
Rot. Bonds6

About 3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea

3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 5003666) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID5003666
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)N(Cc1cccnc1)Cc1ccccn1
InChIInChI=1S/C21H22N4OS/c1-16-8-9-20(26-2)19(12-16)24-21(27)25(14-17-6-5-10-22-13-17)15-18-7-3-4-11-23-18/h3-13H,14-15H2,1-2H3,(H,24,27)
InChIKeyQLZNMUVBSLXQQS-UHFFFAOYSA-N
XLogP4.19
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.19
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

1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4136262
1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4519202
3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17370577
1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 19630754
1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371018
1-[2-(dimethylamino)ethyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 87009032
3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea
CID 166228293
1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3504371
ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate
CID 3834967
3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17379399
3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4250092
1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
CID 3583218

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea (CID 5003666) is 3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea is COc1ccc(C)cc1NC(=S)N(Cc1cccnc1)Cc1ccccn1.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is QLZNMUVBSLXQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-16-8-9-20(26-2)19(12-16)24-21(27)25(14-17-6-5-10-22-13-17)15-18-7-3-4-11-23-18/h3-13H,14-15H2,1-2H3,(H,24,27).
What are the key properties of 3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 378.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 5003666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).