1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea

C25H19Cl2FN4OS — CID 87505512

IUPAC1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea
SMILESO=c1cc(-c2ncccc2CNC(=S)Nc2ccc(F)c(Cl)c2Cl)ccn1Cc1ccccc1
InChIInChI=1S/C25H19Cl2FN4OS/c26-22-19(28)8-9-20(23(22)27)31-25(34)30-14-18-7-4-11-29-24(18)17-10-12-32(21(33)13-17)15-16-5-2-1-3-6-16/h1-13H,14-15H2,(H2,30,31,34)
InChIKeyKVRWWAPFJLPFPC-UHFFFAOYSA-N
MW513.43 g/mol
LogP5.89
Rot. Bonds6

About 1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea

1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea (PubChem CID 87505512) has the molecular formula C25H19Cl2FN4OS and a molecular weight of 513.43 g/mol. Its IUPAC name is 1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea
PubChem CID87505512
Molecular FormulaC25H19Cl2FN4OS
Molecular Weight513.43 g/mol
Exact Mass512.06
IUPAC Name1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea
SMILESO=c1cc(-c2ncccc2CNC(=S)Nc2ccc(F)c(Cl)c2Cl)ccn1Cc1ccccc1
InChIInChI=1S/C25H19Cl2FN4OS/c26-22-19(28)8-9-20(23(22)27)31-25(34)30-14-18-7-4-11-29-24(18)17-10-12-32(21(33)13-17)15-16-5-2-1-3-6-16/h1-13H,14-15H2,(H2,30,31,34)
InChIKeyKVRWWAPFJLPFPC-UHFFFAOYSA-N
XLogP5.89
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea
CID 86082273
1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea
CID 87505496
1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea
CID 87506288
1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea
CID 8669047
1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea
CID 14045065
1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076083
2-fluoro-N-[[2-(3-methylphenyl)-3-pyridinyl]methyl]benzamide
CID 53148188
4-(2-amino-6-phenylpyrimidin-4-yl)-1-benzylpyridin-2-one
CID 171485671
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100563212
1-benzyl-3-quinolin-8-ylthiourea
CID 8655123
2,2-diphenyl-N-[(2-pyridin-4-yl-3-pyridinyl)methyl]acetamide
CID 91816035
1-[(4-chlorophenyl)methyl]-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]urea
CID 91817173

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea?
The IUPAC name of 1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea (CID 87505512) is 1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea is O=c1cc(-c2ncccc2CNC(=S)Nc2ccc(F)c(Cl)c2Cl)ccn1Cc1ccccc1.
What is the InChIKey of 1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea?
The InChIKey is KVRWWAPFJLPFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN4OS/c26-22-19(28)8-9-20(23(22)27)31-25(34)30-14-18-7-4-11-29-24(18)17-10-12-32(21(33)13-17)15-16-5-2-1-3-6-16/h1-13H,14-15H2,(H2,30,31,34).
What are the key properties of 1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea?
1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea has a molecular weight of 513.43 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 87505512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).