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

C22H23N3S — CID 4070113

IUPAC3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1ccc(CN(Cc2cccnc2)C(=S)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C22H23N3S/c1-17-5-9-19(10-6-17)15-25(16-20-4-3-13-23-14-20)22(26)24-21-11-7-18(2)8-12-21/h3-14H,15-16H2,1-2H3,(H,24,26)
InChIKeyZXJJXAGMILXPKJ-UHFFFAOYSA-N
MW361.51 g/mol
LogP5.10
Rot. Bonds5

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

3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 4070113) has the molecular formula C22H23N3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID4070113
Molecular FormulaC22H23N3S
Molecular Weight361.51 g/mol
Exact Mass361.16
IUPAC Name3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1ccc(CN(Cc2cccnc2)C(=S)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C22H23N3S/c1-17-5-9-19(10-6-17)15-25(16-20-4-3-13-23-14-20)22(26)24-21-11-7-18(2)8-12-21/h3-14H,15-16H2,1-2H3,(H,24,26)
InChIKeyZXJJXAGMILXPKJ-UHFFFAOYSA-N
XLogP5.10
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17370577
3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3626402
1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 5147202
3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4592207
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
3-(4-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 1373668
3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17388203
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
1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3504371
3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3340514
1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
CID 2726728

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 4070113) is 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea is Cc1ccc(CN(Cc2cccnc2)C(=S)Nc2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is ZXJJXAGMILXPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S/c1-17-5-9-19(10-6-17)15-25(16-20-4-3-13-23-14-20)22(26)24-21-11-7-18(2)8-12-21/h3-14H,15-16H2,1-2H3,(H,24,26).
What are the key properties of 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 361.51 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 4070113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).