1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea

C20H13Cl2FN4S — CID 2804366

IUPAC1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESN#Cc1c(F)cccc1N(Cc1cccnc1)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H13Cl2FN4S/c21-16-7-6-14(9-17(16)22)26-20(28)27(12-13-3-2-8-25-11-13)19-5-1-4-18(23)15(19)10-24/h1-9,11H,12H2,(H,26,28)
InChIKeyPYZKESKTGKTNID-UHFFFAOYSA-N
MW431.32 g/mol
LogP5.80
Rot. Bonds4

About 1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea

1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 2804366) has the molecular formula C20H13Cl2FN4S and a molecular weight of 431.32 g/mol. Its IUPAC name is 1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID2804366
Molecular FormulaC20H13Cl2FN4S
Molecular Weight431.32 g/mol
Exact Mass430.02
IUPAC Name1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESN#Cc1c(F)cccc1N(Cc1cccnc1)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H13Cl2FN4S/c21-16-7-6-14(9-17(16)22)26-20(28)27(12-13-3-2-8-25-11-13)19-5-1-4-18(23)15(19)10-24/h1-9,11H,12H2,(H,26,28)
InChIKeyPYZKESKTGKTNID-UHFFFAOYSA-N
XLogP5.80
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 55.80
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

2-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 78911103
1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 2282452
3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4160320
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
1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3504371
3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3626402
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3252075
3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea
CID 6977195
1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 8683425
3,4-dichloro-N-(2-pyridin-3-ylethyl)aniline
CID 63265162
1-(3,4-dichlorophenyl)-3-(pyridin-3-ylcarbamothioylamino)thiourea
CID 1253409

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 2804366) is 1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea is N#Cc1c(F)cccc1N(Cc1cccnc1)C(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is PYZKESKTGKTNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2FN4S/c21-16-7-6-14(9-17(16)22)26-20(28)27(12-13-3-2-8-25-11-13)19-5-1-4-18(23)15(19)10-24/h1-9,11H,12H2,(H,26,28).
What are the key properties of 1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea?
1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 431.32 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 2804366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).