1-(3-methoxypropyl)-3-(3-methylsulfanylphenyl)thiourea

C12H18N2OS2 — CID 2725136

IUPAC1-(3-methoxypropyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCOCCCNC(=S)Nc1cccc(SC)c1
InChIInChI=1S/C12H18N2OS2/c1-15-8-4-7-13-12(16)14-10-5-3-6-11(9-10)17-2/h3,5-6,9H,4,7-8H2,1-2H3,(H2,13,14,16)
InChIKeyZMRKWWGSTJDZNQ-UHFFFAOYSA-N
MW270.42 g/mol
LogP2.73
Rot. Bonds6

About 1-(3-methoxypropyl)-3-(3-methylsulfanylphenyl)thiourea

1-(3-methoxypropyl)-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 2725136) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(3-methylsulfanylphenyl)thiourea
PubChem CID2725136
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name1-(3-methoxypropyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCOCCCNC(=S)Nc1cccc(SC)c1
InChIInChI=1S/C12H18N2OS2/c1-15-8-4-7-13-12(16)14-10-5-3-6-11(9-10)17-2/h3,5-6,9H,4,7-8H2,1-2H3,(H2,13,14,16)
InChIKeyZMRKWWGSTJDZNQ-UHFFFAOYSA-N
XLogP2.73
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(3-methylsulfanylphenyl)thiourea (CID 2725136) is 1-(3-methoxypropyl)-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(3-methylsulfanylphenyl)thiourea is COCCCNC(=S)Nc1cccc(SC)c1.
What is the InChIKey of 1-(3-methoxypropyl)-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is ZMRKWWGSTJDZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-15-8-4-7-13-12(16)14-10-5-3-6-11(9-10)17-2/h3,5-6,9H,4,7-8H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(3-methoxypropyl)-3-(3-methylsulfanylphenyl)thiourea?
1-(3-methoxypropyl)-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 270.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 2725136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).