1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea

C16H16ClFN2O2S — CID 1296959

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESCOc1cc(OC)c(NC(=S)NCc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C16H16ClFN2O2S/c1-21-14-8-15(22-2)13(7-12(14)17)20-16(23)19-9-10-3-5-11(18)6-4-10/h3-8H,9H2,1-2H3,(H2,19,20,23)
InChIKeyIXEUBJPPVCDTMO-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.98
Rot. Bonds5

About 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea

1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 1296959) has the molecular formula C16H16ClFN2O2S and a molecular weight of 354.83 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID1296959
Molecular FormulaC16H16ClFN2O2S
Molecular Weight354.83 g/mol
Exact Mass354.06
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESCOc1cc(OC)c(NC(=S)NCc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C16H16ClFN2O2S/c1-21-14-8-15(22-2)13(7-12(14)17)20-16(23)19-9-10-3-5-11(18)6-4-10/h3-8H,9H2,1-2H3,(H2,19,20,23)
InChIKeyIXEUBJPPVCDTMO-UHFFFAOYSA-N
XLogP3.98
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Chlorobenzyl)-3-(2,4-dimethoxyphenyl)thiourea
CID 799652
1-(2,4-Dimethoxyphenyl)-3-(4-fluorobenzyl)thiourea
CID 800365
1-(4-Chlorobenzyl)-3-(2,4-dimethoxyphenyl)thiourea
CID 800756
N-(5-chloro-2,4-dimethoxyphenyl)-N'-(3,5-dichlorophenyl)thiourea
CID 1295033
1-[2-(4-Chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 1323882
1-(2,4-Dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 2171352
N-benzyl-2-(5-chloro-2,4-dimethoxyanilino)propanamide
CID 4880305
1-Benzyl-3-(2,4-dimethoxyphenyl)thiourea
CID 799215
N-(2,4-dimethoxyphenyl)-N'-(2-methoxybenzyl)thiourea
CID 2195927
1-(5-Chloro-2-methoxyphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 17297684
N-benzyl-N'-[3-chloro-4-(difluoromethoxy)phenyl]thiourea
CID 843594
1-(5-chloro-2,4-dimethoxyphenyl)-4-(3,4-dimethoxyphenyl)-1H-imidazole-2(3H)-thione
CID 2135727

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea (CID 1296959) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea is COc1cc(OC)c(NC(=S)NCc2ccc(F)cc2)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is IXEUBJPPVCDTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2S/c1-21-14-8-15(22-2)13(7-12(14)17)20-16(23)19-9-10-3-5-11(18)6-4-10/h3-8H,9H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 354.83 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 1296959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).