1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea

C11H16N2OS — CID 7944505

IUPAC1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea
SMILESCNC(=S)N(C)Cc1cccc(OC)c1
InChIInChI=1S/C11H16N2OS/c1-12-11(15)13(2)8-9-5-4-6-10(7-9)14-3/h4-7H,8H2,1-3H3,(H,12,15)
InChIKeyIIZJWEYFHWVKMA-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.63
Rot. Bonds3

About 1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea

1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea (PubChem CID 7944505) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea
PubChem CID7944505
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea
SMILESCNC(=S)N(C)Cc1cccc(OC)c1
InChIInChI=1S/C11H16N2OS/c1-12-11(15)13(2)8-9-5-4-6-10(7-9)14-3/h4-7H,8H2,1-3H3,(H,12,15)
InChIKeyIIZJWEYFHWVKMA-UHFFFAOYSA-N
XLogP1.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 8768028
3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 116507613
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 7944515
1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea
CID 8600127
1-hydroxy-1-[(3-methoxyphenyl)methyl]-3-methylurea
CID 134104762
N-[(3-methoxyphenyl)methyl]-N-methylpropanimidamide
CID 63177552
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414
O-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate
CID 139704675
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271
dimethylamino-[(3-methoxyphenyl)methyl]carbamic acid
CID 90758333
N-[(3-methoxyphenyl)methyl]-N-methylcyclopropanecarboxamide
CID 60630648
N-[(3-methoxyphenyl)methyl]-N-methyl-4-(methylamino)oxolane-3-carboxamide
CID 66265607

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea (CID 7944505) is 1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea is CNC(=S)N(C)Cc1cccc(OC)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea?
The InChIKey is IIZJWEYFHWVKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-12-11(15)13(2)8-9-5-4-6-10(7-9)14-3/h4-7H,8H2,1-3H3,(H,12,15).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea?
1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea has a molecular weight of 224.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea is sourced from PubChem (CID 7944505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).