3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea

C19H17FN4S — CID 3626402

IUPAC3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESFc1ccc(NC(=S)N(Cc2ccncc2)Cc2cccnc2)cc1
InChIInChI=1S/C19H17FN4S/c20-17-3-5-18(6-4-17)23-19(25)24(13-15-7-10-21-11-8-15)14-16-2-1-9-22-12-16/h1-12H,13-14H2,(H,23,25)
InChIKeyRLNVIWYJBZLKGG-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.01
Rot. Bonds5

About 3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea

3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 3626402) has the molecular formula C19H17FN4S and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
PubChem CID3626402
Molecular FormulaC19H17FN4S
Molecular Weight352.44 g/mol
Exact Mass352.12
IUPAC Name3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESFc1ccc(NC(=S)N(Cc2ccncc2)Cc2cccnc2)cc1
InChIInChI=1S/C19H17FN4S/c20-17-3-5-18(6-4-17)23-19(25)24(13-15-7-10-21-11-8-15)14-16-2-1-9-22-12-16/h1-12H,13-14H2,(H,23,25)
InChIKeyRLNVIWYJBZLKGG-UHFFFAOYSA-N
XLogP4.01
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.01
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

1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2818689
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4160320
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171425
3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3648382
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3252075
3-(4-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17370577
3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3340514
1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3504371
1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3533651
1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065763

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea (CID 3626402) is 3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea is Fc1ccc(NC(=S)N(Cc2ccncc2)Cc2cccnc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is RLNVIWYJBZLKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4S/c20-17-3-5-18(6-4-17)23-19(25)24(13-15-7-10-21-11-8-15)14-16-2-1-9-22-12-16/h1-12H,13-14H2,(H,23,25).
What are the key properties of 3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea?
3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 352.44 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 3626402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).