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

C25H28N2O2S2 — CID 100733914

IUPAC1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H28N2O2S2/c1-4-22(19-12-15-23(28-2)24(16-19)29-3)27-25(30)26-20-13-10-18(11-14-20)17-31-21-8-6-5-7-9-21/h5-16,22H,4,17H2,1-3H3,(H2,26,27,30)/t22-/m0/s1
InChIKeyUONSDOBLNFNERG-QFIPXVFZSA-N
MW452.65 g/mol
LogP6.43
Rot. Bonds9

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

1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100733914) has the molecular formula C25H28N2O2S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100733914
Molecular FormulaC25H28N2O2S2
Molecular Weight452.65 g/mol
Exact Mass452.16
IUPAC Name1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H28N2O2S2/c1-4-22(19-12-15-23(28-2)24(16-19)29-3)27-25(30)26-20-13-10-18(11-14-20)17-31-21-8-6-5-7-9-21/h5-16,22H,4,17H2,1-3H3,(H2,26,27,30)/t22-/m0/s1
InChIKeyUONSDOBLNFNERG-QFIPXVFZSA-N
XLogP6.43
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(4-methoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100652076
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-phenylthiourea
CID 99997533
1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100650455
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea
CID 100733763
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-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100734095
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
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 2957972
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-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100733914) is 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is CC[C@H](NC(=S)Nc1ccc(CSc2ccccc2)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is UONSDOBLNFNERG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N2O2S2/c1-4-22(19-12-15-23(28-2)24(16-19)29-3)27-25(30)26-20-13-10-18(11-14-20)17-31-21-8-6-5-7-9-21/h5-16,22H,4,17H2,1-3H3,(H2,26,27,30)/t22-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 452.65 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100733914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).