3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea

C20H20N4S — CID 17370577

IUPAC3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2cccnc2)Cc2ccccn2)cc1
InChIInChI=1S/C20H20N4S/c1-16-7-9-18(10-8-16)23-20(25)24(14-17-5-4-11-21-13-17)15-19-6-2-3-12-22-19/h2-13H,14-15H2,1H3,(H,23,25)
InChIKeyVEFYAZRIBQMCMB-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.18
Rot. Bonds5

About 3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea

3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 17370577) has the molecular formula C20H20N4S and a molecular weight of 348.48 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID17370577
Molecular FormulaC20H20N4S
Molecular Weight348.48 g/mol
Exact Mass348.14
IUPAC Name3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2cccnc2)Cc2ccccn2)cc1
InChIInChI=1S/C20H20N4S/c1-16-7-9-18(10-8-16)23-20(25)24(14-17-5-4-11-21-13-17)15-19-6-2-3-12-22-19/h2-13H,14-15H2,1H3,(H,23,25)
InChIKeyVEFYAZRIBQMCMB-UHFFFAOYSA-N
XLogP4.18
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5003666
3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea
CID 23789776
3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4592207
3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3626402
3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3648382
3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3340514
1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 5147202
3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17388203
N-(pyridin-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 102199988
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(4-methylphenyl)acetamide
CID 113163640
3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4160320

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea (CID 17370577) is 3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea is Cc1ccc(NC(=S)N(Cc2cccnc2)Cc2ccccn2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is VEFYAZRIBQMCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S/c1-16-7-9-18(10-8-16)23-20(25)24(14-17-5-4-11-21-13-17)15-19-6-2-3-12-22-19/h2-13H,14-15H2,1H3,(H,23,25).
What are the key properties of 3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea?
3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 348.48 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 17370577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).