1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea

C17H19FN2O2S — CID 133215327

IUPAC1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
SMILESCOc1ccc(NC(=S)NC(C)c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C17H19FN2O2S/c1-11(12-4-6-13(18)7-5-12)19-17(23)20-15-9-8-14(21-2)10-16(15)22-3/h4-11H,1-3H3,(H2,19,20,23)
InChIKeyDWWAPYNAVWOJTM-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.89
Rot. Bonds5

About 1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea

1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea (PubChem CID 133215327) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
PubChem CID133215327
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
SMILESCOc1ccc(NC(=S)NC(C)c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C17H19FN2O2S/c1-11(12-4-6-13(18)7-5-12)19-17(23)20-15-9-8-14(21-2)10-16(15)22-3/h4-11H,1-3H3,(H2,19,20,23)
InChIKeyDWWAPYNAVWOJTM-UHFFFAOYSA-N
XLogP3.89
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.89
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-(2,4-dimethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 100651831
1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512962
1-(2,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2957474
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643161
1-(2,4-dimethoxyphenyl)-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 2207743
1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea
CID 17283761
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-(2-ethoxyphenyl)-3-[(1R)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512967
1-(2,4-dimethoxyphenyl)-3-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751227
N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2-methylpropanamide
CID 48846730
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea
CID 40655610
1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 127071372

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea (CID 133215327) is 1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea is COc1ccc(NC(=S)NC(C)c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea?
The InChIKey is DWWAPYNAVWOJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c1-11(12-4-6-13(18)7-5-12)19-17(23)20-15-9-8-14(21-2)10-16(15)22-3/h4-11H,1-3H3,(H2,19,20,23).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea?
1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea has a molecular weight of 334.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 133215327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).