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

C19H23FN2O2S2 — CID 100697573

IUPAC1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
SMILESCOc1ccc(NC(=S)NCCCSCc2ccccc2F)cc1OC
InChIInChI=1S/C19H23FN2O2S2/c1-23-17-9-8-15(12-18(17)24-2)22-19(25)21-10-5-11-26-13-14-6-3-4-7-16(14)20/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H2,21,22,25)
InChIKeyPPOPHYJWDLALPU-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.45
Rot. Bonds9

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

1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea (PubChem CID 100697573) has the molecular formula C19H23FN2O2S2 and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
PubChem CID100697573
Molecular FormulaC19H23FN2O2S2
Molecular Weight394.54 g/mol
Exact Mass394.12
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
SMILESCOc1ccc(NC(=S)NCCCSCc2ccccc2F)cc1OC
InChIInChI=1S/C19H23FN2O2S2/c1-23-17-9-8-15(12-18(17)24-2)22-19(25)21-10-5-11-26-13-14-6-3-4-7-16(14)20/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H2,21,22,25)
InChIKeyPPOPHYJWDLALPU-UHFFFAOYSA-N
XLogP4.45
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 100691949
methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100697885
1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697448
1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea
CID 100698285
methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100622131
1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757098
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea
CID 100621618
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698016

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea (CID 100697573) is 1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea is COc1ccc(NC(=S)NCCCSCc2ccccc2F)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea?
The InChIKey is PPOPHYJWDLALPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2S2/c1-23-17-9-8-15(12-18(17)24-2)22-19(25)21-10-5-11-26-13-14-6-3-4-7-16(14)20/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea?
1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea has a molecular weight of 394.54 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea is sourced from PubChem (CID 100697573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).