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

C22H22ClN3S — CID 4089369

IUPAC1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl
InChIInChI=1S/C22H22ClN3S/c1-2-18-9-4-6-12-21(18)25-22(27)26(15-17-8-7-13-24-14-17)16-19-10-3-5-11-20(19)23/h3-14H,2,15-16H2,1H3,(H,25,27)
InChIKeyAFTZFLIKAKBXDA-UHFFFAOYSA-N
MW395.96 g/mol
LogP5.70
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 4089369) has the molecular formula C22H22ClN3S and a molecular weight of 395.96 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID4089369
Molecular FormulaC22H22ClN3S
Molecular Weight395.96 g/mol
Exact Mass395.12
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl
InChIInChI=1S/C22H22ClN3S/c1-2-18-9-4-6-12-21(18)25-22(27)26(15-17-8-7-13-24-14-17)16-19-10-3-5-11-20(19)23/h3-14H,2,15-16H2,1H3,(H,25,27)
InChIKeyAFTZFLIKAKBXDA-UHFFFAOYSA-N
XLogP5.70
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.96
LogP ≤ 55.70
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-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17379399
1-[(2-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)urea
CID 692924
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(2-ethylphenyl)acetamide
CID 113163650
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1149699
1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371018
1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4228715
3-(2-chlorophenyl)-1-(2-hydroxyethyl)-1-(pyridin-3-ylmethyl)urea
CID 111022328
1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3504371
1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17388204
1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
CID 2726728
1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4136262
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 4089369) is 1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea is CCc1ccccc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is AFTZFLIKAKBXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3S/c1-2-18-9-4-6-12-21(18)25-22(27)26(15-17-8-7-13-24-14-17)16-19-10-3-5-11-20(19)23/h3-14H,2,15-16H2,1H3,(H,25,27).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 395.96 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(2-ethylphenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 4089369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).