3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea

C11H16N2OS — CID 15366755

IUPAC3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea
SMILESCOc1ccc(CNC(=S)N(C)C)cc1
InChIInChI=1S/C11H16N2OS/c1-13(2)11(15)12-8-9-4-6-10(14-3)7-5-9/h4-7H,8H2,1-3H3,(H,12,15)
InChIKeyCORALTBENRPPPR-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.63
Rot. Bonds3

About 3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea

3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea (PubChem CID 15366755) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea
PubChem CID15366755
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea
SMILESCOc1ccc(CNC(=S)N(C)C)cc1
InChIInChI=1S/C11H16N2OS/c1-13(2)11(15)12-8-9-4-6-10(14-3)7-5-9/h4-7H,8H2,1-3H3,(H,12,15)
InChIKeyCORALTBENRPPPR-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

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
CID 8770326
1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
CID 8768682
4-[[(4-methoxyphenyl)methylcarbamothioyl-methylamino]methyl]-N-methylbenzamide
CID 8500043
4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 8684720
2-amino-N-[(4-methoxyphenyl)methyl]-2-sulfanylideneacetamide
CID 89181014
O-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate
CID 151276492
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9284008
4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide
CID 11022677
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea
CID 3452580

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea (CID 15366755) is 3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea is COc1ccc(CNC(=S)N(C)C)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea?
The InChIKey is CORALTBENRPPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-13(2)11(15)12-8-9-4-6-10(14-3)7-5-9/h4-7H,8H2,1-3H3,(H,12,15).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea?
3-[(4-methoxyphenyl)methyl]-1,1-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 3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea is sourced from PubChem (CID 15366755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).