1-[(3-methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea

C17H20N2OS — CID 2444076

IUPAC1-[(3-methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
SMILESCOc1cccc(CN(C)C(=S)Nc2cccc(C)c2)c1
InChIInChI=1S/C17H20N2OS/c1-13-6-4-8-15(10-13)18-17(21)19(2)12-14-7-5-9-16(11-14)20-3/h4-11H,12H2,1-3H3,(H,18,21)
InChIKeyBDYNYXINAYHYHG-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.83
Rot. Bonds4

About 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea

1-[(3-methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea (PubChem CID 2444076) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
PubChem CID2444076
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-[(3-methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
SMILESCOc1cccc(CN(C)C(=S)Nc2cccc(C)c2)c1
InChIInChI=1S/C17H20N2OS/c1-13-6-4-8-15(10-13)18-17(21)19(2)12-14-7-5-9-16(11-14)20-3/h4-11H,12H2,1-3H3,(H,18,21)
InChIKeyBDYNYXINAYHYHG-UHFFFAOYSA-N
XLogP3.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea (CID 2444076) is 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea is COc1cccc(CN(C)C(=S)Nc2cccc(C)c2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea?
The InChIKey is BDYNYXINAYHYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-13-6-4-8-15(10-13)18-17(21)19(2)12-14-7-5-9-16(11-14)20-3/h4-11H,12H2,1-3H3,(H,18,21).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea?
1-[(3-methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea has a molecular weight of 300.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 2444076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).