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'}

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Related Compounds

N'-(4-hydroxyphenyl)-N-(3-methoxypropyl)-N'-methyloxamide
CID 108506421
3-butyl-1-(4-ethylphenyl)-1-methylthiourea
CID 116508190
1-(2-methoxyethyl)-1,3-bis(3-methoxypropyl)thiourea
CID 115587999
1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea
CID 116508676
1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea
CID 115571244
3-butyl-1-(4-cyanophenyl)-1-methylthiourea
CID 116508407
3-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)thiourea
CID 116507563
3-(3-methoxypropyl)-1-methyl-1-pentylthiourea
CID 116507373
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5210636
1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9086746
3-(3-methoxypropyl)-1-methyl-1-(2-methylbutyl)thiourea
CID 115620797
3-butyl-1-(3-methoxypropyl)-1-methylthiourea
CID 115595156

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).