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

C20H17ClFN3S — CID 4160320

IUPAC3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESFc1cccc(CN(Cc2cccnc2)C(=S)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H17ClFN3S/c21-17-6-8-19(9-7-17)24-20(26)25(14-16-4-2-10-23-12-16)13-15-3-1-5-18(22)11-15/h1-12H,13-14H2,(H,24,26)
InChIKeyUVHCYEMCGLCXRS-UHFFFAOYSA-N
MW385.90 g/mol
LogP5.27
Rot. Bonds5

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

3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 4160320) has the molecular formula C20H17ClFN3S and a molecular weight of 385.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID4160320
Molecular FormulaC20H17ClFN3S
Molecular Weight385.90 g/mol
Exact Mass385.08
IUPAC Name3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESFc1cccc(CN(Cc2cccnc2)C(=S)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H17ClFN3S/c21-17-6-8-19(9-7-17)24-20(26)25(14-16-4-2-10-23-12-16)13-15-3-1-5-18(22)11-15/h1-12H,13-14H2,(H,24,26)
InChIKeyUVHCYEMCGLCXRS-UHFFFAOYSA-N
XLogP5.27
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.90
LogP ≤ 55.27
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-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3626402
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
1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
CID 2726728
1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2818689
1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3533651
3-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4592207
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3252075
3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3648382
1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3504371
1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea
CID 28947634
3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17379399

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 4160320) is 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea is Fc1cccc(CN(Cc2cccnc2)C(=S)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is UVHCYEMCGLCXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3S/c21-17-6-8-19(9-7-17)24-20(26)25(14-16-4-2-10-23-12-16)13-15-3-1-5-18(22)11-15/h1-12H,13-14H2,(H,24,26).
What are the key properties of 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 385.90 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 4160320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).