1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea

C18H21FN2O2S — CID 3436752

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea
SMILESCNC(=S)N(Cc1ccc(F)cc1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21FN2O2S/c1-20-18(24)21(11-13-4-7-15(19)8-5-13)12-14-6-9-16(22-2)17(10-14)23-3/h4-10H,11-12H2,1-3H3,(H,20,24)
InChIKeyAMDQNCWZNMENHG-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.35
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea

1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea (PubChem CID 3436752) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea
PubChem CID3436752
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea
SMILESCNC(=S)N(Cc1ccc(F)cc1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21FN2O2S/c1-20-18(24)21(11-13-4-7-15(19)8-5-13)12-14-6-9-16(22-2)17(10-14)23-3/h4-10H,11-12H2,1-3H3,(H,20,24)
InChIKeyAMDQNCWZNMENHG-UHFFFAOYSA-N
XLogP3.35
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.35
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

3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 1280841
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 9238302
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134268
3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-fluorophenyl)propanamide
CID 113122095
4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
CID 3335152
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylpropanamide
CID 100530576
3-[acetyl-[(4-fluorophenyl)methyl]amino]-N-(3,4-dimethoxyphenyl)propanamide
CID 113119361
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 1375390
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 5161475
1-N-[(3,4-dimethoxyphenyl)methyl]-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115222331
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea
CID 17376956

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea (CID 3436752) is 1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea is CNC(=S)N(Cc1ccc(F)cc1)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea?
The InChIKey is AMDQNCWZNMENHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-20-18(24)21(11-13-4-7-15(19)8-5-13)12-14-6-9-16(22-2)17(10-14)23-3/h4-10H,11-12H2,1-3H3,(H,20,24).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea?
1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea has a molecular weight of 348.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-methylthiourea is sourced from PubChem (CID 3436752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).