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

C18H21FN2O2S — CID 133216611

IUPAC1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea
SMILESCCC(NC(=S)Nc1cccc(F)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21FN2O2S/c1-4-15(12-8-9-16(22-2)17(10-12)23-3)21-18(24)20-14-7-5-6-13(19)11-14/h5-11,15H,4H2,1-3H3,(H2,20,21,24)
InChIKeyBIZHPNKYDHQQGS-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.28
Rot. Bonds6

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

1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea (PubChem CID 133216611) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea
PubChem CID133216611
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea
SMILESCCC(NC(=S)Nc1cccc(F)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21FN2O2S/c1-4-15(12-8-9-16(22-2)17(10-12)23-3)21-18(24)20-14-7-5-6-13(19)11-14/h5-11,15H,4H2,1-3H3,(H2,20,21,24)
InChIKeyBIZHPNKYDHQQGS-UHFFFAOYSA-N
XLogP4.28
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.28
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-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea
CID 100733763
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-phenylthiourea
CID 99997533
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 133216626
1-[1-(3,4-dimethylphenyl)propyl]-3-(3-fluorophenyl)thiourea
CID 133216307
1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100734095
methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate
CID 100734186
1-(3-chloro-4-methoxyphenyl)-3-[1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 133216608
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100733980
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 2957972
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100733914
1-(3-fluorophenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100745009

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea (CID 133216611) is 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea is CCC(NC(=S)Nc1cccc(F)c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea?
The InChIKey is BIZHPNKYDHQQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-4-15(12-8-9-16(22-2)17(10-12)23-3)21-18(24)20-14-7-5-6-13(19)11-14/h5-11,15H,4H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea?
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea has a molecular weight of 348.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 133216611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).