1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea

C27H32N2O2S — CID 10160987

IUPAC1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea
SMILESCOc1cc(CCCN(CCc2ccccc2)C(=S)NCCc2ccccc2)ccc1O
InChIInChI=1S/C27H32N2O2S/c1-31-26-21-24(14-15-25(26)30)13-8-19-29(20-17-23-11-6-3-7-12-23)27(32)28-18-16-22-9-4-2-5-10-22/h2-7,9-12,14-15,21,30H,8,13,16-20H2,1H3,(H,28,32)
InChIKeyRGILFXFPQZTYDK-UHFFFAOYSA-N
MW448.63 g/mol
LogP5.00
Rot. Bonds11

About 1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea

1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea (PubChem CID 10160987) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol. Its IUPAC name is 1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea
PubChem CID10160987
Molecular FormulaC27H32N2O2S
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC Name1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea
SMILESCOc1cc(CCCN(CCc2ccccc2)C(=S)NCCc2ccccc2)ccc1O
InChIInChI=1S/C27H32N2O2S/c1-31-26-21-24(14-15-25(26)30)13-8-19-29(20-17-23-11-6-3-7-12-23)27(32)28-18-16-22-9-4-2-5-10-22/h2-7,9-12,14-15,21,30H,8,13,16-20H2,1H3,(H,28,32)
InChIKeyRGILFXFPQZTYDK-UHFFFAOYSA-N
XLogP5.00
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 55.00
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

4-(3-(Benzylamino)butyl)-2-methoxyphenol
CID 562638
1-Benzyl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea
CID 10137801
1-Benzhydryl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea
CID 10301148
N,N'-di(3,4-dimethoxyphenethyl)thiourea
CID 2731049
1-[3-(4-Hydroxy-3-methoxyphenyl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea
CID 44370745
1-[3-(4-Hydroxy-3-methoxyphenyl)propyl]-1-[2-(4-methylphenyl)ethyl]-3-(2-phenylethyl)thiourea
CID 44370746
1-[2-(4-Chlorophenyl)ethyl]-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea
CID 44370770
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylthiourea
CID 867843
5-Cyclohexyl-1-[2-(3,4-diethoxyphenyl)ethyl]-1,3,5-triazinane-2-thione
CID 1861054
[2-(3,4-Dimethoxy-phenyl)-ethyl]-thiourea
CID 755596
1-[(4-Hydroxy-3-methoxyphenyl)methyl]-3-octylthiourea
CID 10471524
1-[(4-Hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 10567435

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea?
The IUPAC name of 1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea (CID 10160987) is 1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea?
The canonical SMILES for 1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea is COc1cc(CCCN(CCc2ccccc2)C(=S)NCCc2ccccc2)ccc1O.
What is the InChIKey of 1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea?
The InChIKey is RGILFXFPQZTYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-31-26-21-24(14-15-25(26)30)13-8-19-29(20-17-23-11-6-3-7-12-23)27(32)28-18-16-22-9-4-2-5-10-22/h2-7,9-12,14-15,21,30H,8,13,16-20H2,1H3,(H,28,32).
What are the key properties of 1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea?
1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea has a molecular weight of 448.63 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea is sourced from PubChem (CID 10160987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).