3-(4-chloro-2,5-dimethoxyphenyl)-1,1-dimethylthiourea

C11H15ClN2O2S — CID 2731210

IUPAC3-(4-chloro-2,5-dimethoxyphenyl)-1,1-dimethylthiourea
SMILESCOc1cc(NC(=S)N(C)C)c(OC)cc1Cl
InChIInChI=1S/C11H15ClN2O2S/c1-14(2)11(17)13-8-6-9(15-3)7(12)5-10(8)16-4/h5-6H,1-4H3,(H,13,17)
InChIKeyJGMFHSHJZPIOND-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.62
Rot. Bonds3

About 3-(4-chloro-2,5-dimethoxyphenyl)-1,1-dimethylthiourea

3-(4-chloro-2,5-dimethoxyphenyl)-1,1-dimethylthiourea (PubChem CID 2731210) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 3-(4-chloro-2,5-dimethoxyphenyl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-(4-chloro-2,5-dimethoxyphenyl)-1,1-dimethylthiourea
PubChem CID2731210
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name3-(4-chloro-2,5-dimethoxyphenyl)-1,1-dimethylthiourea
SMILESCOc1cc(NC(=S)N(C)C)c(OC)cc1Cl
InChIInChI=1S/C11H15ClN2O2S/c1-14(2)11(17)13-8-6-9(15-3)7(12)5-10(8)16-4/h5-6H,1-4H3,(H,13,17)
InChIKeyJGMFHSHJZPIOND-UHFFFAOYSA-N
XLogP2.62
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(4-chloro-2,5-dimethoxyphenyl)-1,1-dimethylthiourea?
The IUPAC name of 3-(4-chloro-2,5-dimethoxyphenyl)-1,1-dimethylthiourea (CID 2731210) is 3-(4-chloro-2,5-dimethoxyphenyl)-1,1-dimethylthiourea.
What is the SMILES notation for 3-(4-chloro-2,5-dimethoxyphenyl)-1,1-dimethylthiourea?
The canonical SMILES for 3-(4-chloro-2,5-dimethoxyphenyl)-1,1-dimethylthiourea is COc1cc(NC(=S)N(C)C)c(OC)cc1Cl.
What is the InChIKey of 3-(4-chloro-2,5-dimethoxyphenyl)-1,1-dimethylthiourea?
The InChIKey is JGMFHSHJZPIOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-14(2)11(17)13-8-6-9(15-3)7(12)5-10(8)16-4/h5-6H,1-4H3,(H,13,17).
What are the key properties of 3-(4-chloro-2,5-dimethoxyphenyl)-1,1-dimethylthiourea?
3-(4-chloro-2,5-dimethoxyphenyl)-1,1-dimethylthiourea has a molecular weight of 274.77 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,5-dimethoxyphenyl)-1,1-dimethylthiourea is sourced from PubChem (CID 2731210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).