3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea

C12H18N2OS — CID 8768028

IUPAC3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
SMILESCCNC(=S)N(C)Cc1cccc(OC)c1
InChIInChI=1S/C12H18N2OS/c1-4-13-12(16)14(2)9-10-6-5-7-11(8-10)15-3/h5-8H,4,9H2,1-3H3,(H,13,16)
InChIKeyAQEGKLUNZRORDQ-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.02
Rot. Bonds4

About 3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea

3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea (PubChem CID 8768028) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
PubChem CID8768028
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
SMILESCCNC(=S)N(C)Cc1cccc(OC)c1
InChIInChI=1S/C12H18N2OS/c1-4-13-12(16)14(2)9-10-6-5-7-11(8-10)15-3/h5-8H,4,9H2,1-3H3,(H,13,16)
InChIKeyAQEGKLUNZRORDQ-UHFFFAOYSA-N
XLogP2.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.02
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

1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea
CID 7944505
3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 116507613
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 7944515
N-[(3-methoxyphenyl)methyl]-N-methylpropanimidamide
CID 63177552
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271
1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea
CID 8600127
1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea
CID 113218431
5-N-ethyl-3-N-[(3-methoxyphenyl)methyl]-3-N-methyl-2-oxo-1H-pyridine-3,5-dicarboxamide
CID 126749858
N-ethyl-4-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 78827369
O-(4-tert-butylphenyl) N-[(3-methoxyphenyl)methyl]-N-methylcarbamothioate
CID 139704675
N-[(3-methoxyphenyl)methyl]-N-methyl-2-(propylamino)acetamide
CID 60648313

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea (CID 8768028) is 3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea is CCNC(=S)N(C)Cc1cccc(OC)c1.
What is the InChIKey of 3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea?
The InChIKey is AQEGKLUNZRORDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-4-13-12(16)14(2)9-10-6-5-7-11(8-10)15-3/h5-8H,4,9H2,1-3H3,(H,13,16).
What are the key properties of 3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea?
3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea has a molecular weight of 238.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 8768028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).