1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

C21H19ClFN3OS — CID 3533651

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2cccnc2)Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C21H19ClFN3OS/c1-27-17-7-2-6-16(11-17)25-21(28)26(13-15-5-4-10-24-12-15)14-18-19(22)8-3-9-20(18)23/h2-12H,13-14H2,1H3,(H,25,28)
InChIKeyFNZIIWVZXFHVOO-UHFFFAOYSA-N
MW415.92 g/mol
LogP5.28
Rot. Bonds6

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3533651) has the molecular formula C21H19ClFN3OS and a molecular weight of 415.92 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3533651
Molecular FormulaC21H19ClFN3OS
Molecular Weight415.92 g/mol
Exact Mass415.09
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2cccnc2)Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C21H19ClFN3OS/c1-27-17-7-2-6-16(11-17)25-21(28)26(13-15-5-4-10-24-12-15)14-18-19(22)8-3-9-20(18)23/h2-12H,13-14H2,1H3,(H,25,28)
InChIKeyFNZIIWVZXFHVOO-UHFFFAOYSA-N
XLogP5.28
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.28
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-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3252075
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
CID 17387781
1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3504371
3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4522378
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3483225
3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4160320
1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3390068
1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4228715
3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3626402
1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371018
3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3648382

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 3533651) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is COc1cccc(NC(=S)N(Cc2cccnc2)Cc2c(F)cccc2Cl)c1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is FNZIIWVZXFHVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3OS/c1-27-17-7-2-6-16(11-17)25-21(28)26(13-15-5-4-10-24-12-15)14-18-19(22)8-3-9-20(18)23/h2-12H,13-14H2,1H3,(H,25,28).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 415.92 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3533651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).