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

C18H20F2N2O2S — CID 100734095

IUPAC1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(F)c(F)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H20F2N2O2S/c1-4-15(11-5-8-16(23-2)17(9-11)24-3)22-18(25)21-12-6-7-13(19)14(20)10-12/h5-10,15H,4H2,1-3H3,(H2,21,22,25)/t15-/m0/s1
InChIKeyQDZMBKIIQJJRPN-HNNXBMFYSA-N
MW366.43 g/mol
LogP4.42
Rot. Bonds6

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

1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea (PubChem CID 100734095) has the molecular formula C18H20F2N2O2S and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea
PubChem CID100734095
Molecular FormulaC18H20F2N2O2S
Molecular Weight366.43 g/mol
Exact Mass366.12
IUPAC Name1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(F)c(F)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H20F2N2O2S/c1-4-15(11-5-8-16(23-2)17(9-11)24-3)22-18(25)21-12-6-7-13(19)14(20)10-12/h5-10,15H,4H2,1-3H3,(H2,21,22,25)/t15-/m0/s1
InChIKeyQDZMBKIIQJJRPN-HNNXBMFYSA-N
XLogP4.42
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.42
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-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652514
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea
CID 133216611
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-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650729
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-phenylthiourea
CID 99997533
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 2957972
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea
CID 100644151
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 133216626
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100733980
methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate
CID 100734186

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea (CID 100734095) is 1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea is CC[C@H](NC(=S)Nc1ccc(F)c(F)c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea?
The InChIKey is QDZMBKIIQJJRPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20F2N2O2S/c1-4-15(11-5-8-16(23-2)17(9-11)24-3)22-18(25)21-12-6-7-13(19)14(20)10-12/h5-10,15H,4H2,1-3H3,(H2,21,22,25)/t15-/m0/s1.
What are the key properties of 1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea?
1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea has a molecular weight of 366.43 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea is sourced from PubChem (CID 100734095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).