1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea

C15H24N2O2S2 — CID 7944903

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea
SMILESCOc1ccc(CN(C)C(=S)NCCCSC)c(OC)c1
InChIInChI=1S/C15H24N2O2S2/c1-17(15(20)16-8-5-9-21-4)11-12-6-7-13(18-2)10-14(12)19-3/h6-7,10H,5,8-9,11H2,1-4H3,(H,16,20)
InChIKeyYRQGJMOKGMJFJX-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.76
Rot. Bonds8

About 1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea

1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 7944903) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea
PubChem CID7944903
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea
SMILESCOc1ccc(CN(C)C(=S)NCCCSC)c(OC)c1
InChIInChI=1S/C15H24N2O2S2/c1-17(15(20)16-8-5-9-21-4)11-12-6-7-13(18-2)10-14(12)19-3/h6-7,10H,5,8-9,11H2,1-4H3,(H,16,20)
InChIKeyYRQGJMOKGMJFJX-UHFFFAOYSA-N
XLogP2.76
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea (CID 7944903) is 1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea is COc1ccc(CN(C)C(=S)NCCCSC)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is YRQGJMOKGMJFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-17(15(20)16-8-5-9-21-4)11-12-6-7-13(18-2)10-14(12)19-3/h6-7,10H,5,8-9,11H2,1-4H3,(H,16,20).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea?
1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 328.50 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 7944903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).