1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea

C20H24N2O2S — CID 100676636

IUPAC1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCCCc2cccc(OC)c2)c1
InChIInChI=1S/C20H24N2O2S/c1-3-13-24-19-11-5-9-17(15-19)22-20(25)21-12-6-8-16-7-4-10-18(14-16)23-2/h3-5,7,9-11,14-15H,1,6,8,12-13H2,2H3,(H2,21,22,25)
InChIKeyJCUQXWYUDUWXAL-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.18
Rot. Bonds9

About 1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea

1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 100676636) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID100676636
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCCCc2cccc(OC)c2)c1
InChIInChI=1S/C20H24N2O2S/c1-3-13-24-19-11-5-9-17(15-19)22-20(25)21-12-6-8-16-7-4-10-18(14-16)23-2/h3-5,7,9-11,14-15H,1,6,8,12-13H2,2H3,(H2,21,22,25)
InChIKeyJCUQXWYUDUWXAL-UHFFFAOYSA-N
XLogP4.18
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100677856
1-(3-ethoxyphenyl)-3-[3-(3-methoxyphenyl)propyl]thiourea
CID 100676423
1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100612400
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100628390
1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100693726
1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 100671376
1-(3-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763102
1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea
CID 100632641
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100602132
1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596497

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea (CID 100676636) is 1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NCCCc2cccc(OC)c2)c1.
What is the InChIKey of 1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is JCUQXWYUDUWXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-3-13-24-19-11-5-9-17(15-19)22-20(25)21-12-6-8-16-7-4-10-18(14-16)23-2/h3-5,7,9-11,14-15H,1,6,8,12-13H2,2H3,(H2,21,22,25).
What are the key properties of 1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea?
1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 356.49 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100676636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).