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

C18H21FN2O2S — CID 100733763

IUPAC1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(F)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21FN2O2S/c1-4-15(12-5-10-16(22-2)17(11-12)23-3)21-18(24)20-14-8-6-13(19)7-9-14/h5-11,15H,4H2,1-3H3,(H2,20,21,24)/t15-/m0/s1
InChIKeyJTIGXRDRFPNYAK-HNNXBMFYSA-N
MW348.44 g/mol
LogP4.28
Rot. Bonds6

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

1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea (PubChem CID 100733763) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea
PubChem CID100733763
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(F)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21FN2O2S/c1-4-15(12-5-10-16(22-2)17(11-12)23-3)21-18(24)20-14-8-6-13(19)7-9-14/h5-11,15H,4H2,1-3H3,(H2,20,21,24)/t15-/m0/s1
InChIKeyJTIGXRDRFPNYAK-HNNXBMFYSA-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-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100734095
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-phenylthiourea
CID 99997533
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea
CID 133216611
1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 84955505
1-(3-chloro-4-methoxyphenyl)-3-[1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 133216608
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 133216626
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-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea
CID 100644151
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100733980
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100733626

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea (CID 100733763) is 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea is CC[C@H](NC(=S)Nc1ccc(F)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea?
The InChIKey is JTIGXRDRFPNYAK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-4-15(12-5-10-16(22-2)17(11-12)23-3)21-18(24)20-14-8-6-13(19)7-9-14/h5-11,15H,4H2,1-3H3,(H2,20,21,24)/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea?
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-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-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 100733763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).