1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea

C20H26N2O2S — CID 100677810

IUPAC1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCOc1ccc(CCCNC(=S)Nc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C20H26N2O2S/c1-15(2)24-19-12-8-17(9-13-19)22-20(25)21-14-4-5-16-6-10-18(23-3)11-7-16/h6-13,15H,4-5,14H2,1-3H3,(H2,21,22,25)
InChIKeyCVPIMTUDWDNVLX-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.40
Rot. Bonds8

About 1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea

1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea (PubChem CID 100677810) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
PubChem CID100677810
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCOc1ccc(CCCNC(=S)Nc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C20H26N2O2S/c1-15(2)24-19-12-8-17(9-13-19)22-20(25)21-14-4-5-16-6-10-18(23-3)11-7-16/h6-13,15H,4-5,14H2,1-3H3,(H2,21,22,25)
InChIKeyCVPIMTUDWDNVLX-UHFFFAOYSA-N
XLogP4.40
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662
1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681927
1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677333
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681637
methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681682
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100673188
3-(4-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)propanamide
CID 19221042
3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid
CID 3008622
2-(4-methoxyphenyl)sulfanyl-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 92683988
1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677572

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea (CID 100677810) is 1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea is COc1ccc(CCCNC(=S)Nc2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The InChIKey is CVPIMTUDWDNVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-15(2)24-19-12-8-17(9-13-19)22-20(25)21-14-4-5-16-6-10-18(23-3)11-7-16/h6-13,15H,4-5,14H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea?
1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea has a molecular weight of 358.51 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 100677810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).