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

C21H20ClN3S — CID 17379399

IUPAC3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1cccc(CN(Cc2cccnc2)C(=S)Nc2ccccc2Cl)c1
InChIInChI=1S/C21H20ClN3S/c1-16-6-4-7-17(12-16)14-25(15-18-8-5-11-23-13-18)21(26)24-20-10-3-2-9-19(20)22/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyOVYKNZXKZDZYBS-UHFFFAOYSA-N
MW381.93 g/mol
LogP5.44
Rot. Bonds5

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

3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 17379399) has the molecular formula C21H20ClN3S and a molecular weight of 381.93 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID17379399
Molecular FormulaC21H20ClN3S
Molecular Weight381.93 g/mol
Exact Mass381.11
IUPAC Name3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1cccc(CN(Cc2cccnc2)C(=S)Nc2ccccc2Cl)c1
InChIInChI=1S/C21H20ClN3S/c1-16-6-4-7-17(12-16)14-25(15-18-8-5-11-23-13-18)21(26)24-20-10-3-2-9-19(20)22/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyOVYKNZXKZDZYBS-UHFFFAOYSA-N
XLogP5.44
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.93
LogP ≤ 55.44
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

1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4089369
3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4592207
3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
CID 17132518
1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17388204
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-(2-chlorophenyl)-1-(2-hydroxyethyl)-1-(pyridin-3-ylmethyl)urea
CID 111022328
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
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17369601
1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 8683425
1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4136262

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 17379399) is 3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea is Cc1cccc(CN(Cc2cccnc2)C(=S)Nc2ccccc2Cl)c1.
What is the InChIKey of 3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is OVYKNZXKZDZYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3S/c1-16-6-4-7-17(12-16)14-25(15-18-8-5-11-23-13-18)21(26)24-20-10-3-2-9-19(20)22/h2-13H,14-15H2,1H3,(H,24,26).
What are the key properties of 3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 381.93 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 17379399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).