1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea

C14H22N2OS2 — CID 8768967

IUPAC1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NCCOc1ccc(C)cc1
InChIInChI=1S/C14H22N2OS2/c1-12-4-6-13(7-5-12)17-10-9-16-14(18)15-8-3-11-19-2/h4-7H,3,8-11H2,1-2H3,(H2,15,16,18)
InChIKeyULWCZNRJFGXFDT-UHFFFAOYSA-N
MW298.48 g/mol
LogP2.59
Rot. Bonds8

About 1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea

1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 8768967) has the molecular formula C14H22N2OS2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea
PubChem CID8768967
Molecular FormulaC14H22N2OS2
Molecular Weight298.48 g/mol
Exact Mass298.12
IUPAC Name1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NCCOc1ccc(C)cc1
InChIInChI=1S/C14H22N2OS2/c1-12-4-6-13(7-5-12)17-10-9-16-14(18)15-8-3-11-19-2/h4-7H,3,8-11H2,1-2H3,(H2,15,16,18)
InChIKeyULWCZNRJFGXFDT-UHFFFAOYSA-N
XLogP2.59
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 52.59
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-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 134101285
N-[3-(4-methylphenoxy)propyl]acetamide
CID 58966904
1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8654744
2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111787651
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8768211
N-[2-(4-methylphenoxy)ethyl]pentanamide
CID 19174784
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
2-(4-methylphenoxy)ethyl carbamodithioate
CID 2294136
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
2-(4-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]ethanamine
CID 18793139
1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea
CID 18208247

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea (CID 8768967) is 1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)NCCOc1ccc(C)cc1.
What is the InChIKey of 1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is ULWCZNRJFGXFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS2/c1-12-4-6-13(7-5-12)17-10-9-16-14(18)15-8-3-11-19-2/h4-7H,3,8-11H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea?
1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 298.48 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 8768967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).