1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea

C12H18N2O2S — CID 3940621

IUPAC1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)c1ccc(O)cc1
InChIInChI=1S/C12H18N2O2S/c1-14(10-4-6-11(15)7-5-10)12(17)13-8-3-9-16-2/h4-7,15H,3,8-9H2,1-2H3,(H,13,17)
InChIKeyPSVWGHAQKWXBNZ-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.74
Rot. Bonds5

About 1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea

1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea (PubChem CID 3940621) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea
PubChem CID3940621
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)c1ccc(O)cc1
InChIInChI=1S/C12H18N2O2S/c1-14(10-4-6-11(15)7-5-10)12(17)13-8-3-9-16-2/h4-7,15H,3,8-9H2,1-2H3,(H,13,17)
InChIKeyPSVWGHAQKWXBNZ-UHFFFAOYSA-N
XLogP1.74
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.74
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'}

Analyze 1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea?
The IUPAC name of 1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea (CID 3940621) is 1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea.
What is the SMILES notation for 1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea?
The canonical SMILES for 1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea is COCCCNC(=S)N(C)c1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea?
The InChIKey is PSVWGHAQKWXBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-14(10-4-6-11(15)7-5-10)12(17)13-8-3-9-16-2/h4-7,15H,3,8-9H2,1-2H3,(H,13,17).
What are the key properties of 1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea?
1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea has a molecular weight of 254.35 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea is sourced from PubChem (CID 3940621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).