3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea

C19H26N3OS+ — CID 3675777

IUPAC3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea
SMILESCOCCN(C(=S)Nc1c(C)cccc1C)C(C)c1cccc[nH+]1
InChIInChI=1S/C19H25N3OS/c1-14-8-7-9-15(2)18(14)21-19(24)22(12-13-23-4)16(3)17-10-5-6-11-20-17/h5-11,16H,12-13H2,1-4H3,(H,21,24)/p+1
InChIKeyXAWOJOYCVLZKMI-UHFFFAOYSA-O
MW344.50 g/mol
LogP3.52
Rot. Bonds6

About 3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea

3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea (PubChem CID 3675777) has the molecular formula C19H26N3OS+ and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea
PubChem CID3675777
Molecular FormulaC19H26N3OS+
Molecular Weight344.50 g/mol
Exact Mass344.18
IUPAC Name3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea
SMILESCOCCN(C(=S)Nc1c(C)cccc1C)C(C)c1cccc[nH+]1
InChIInChI=1S/C19H25N3OS/c1-14-8-7-9-15(2)18(14)21-19(24)22(12-13-23-4)16(3)17-10-5-6-11-20-17/h5-11,16H,12-13H2,1-4H3,(H,21,24)/p+1
InChIKeyXAWOJOYCVLZKMI-UHFFFAOYSA-O
XLogP3.52
TPSA38.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.52
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 3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea?
The IUPAC name of 3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea (CID 3675777) is 3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea is COCCN(C(=S)Nc1c(C)cccc1C)C(C)c1cccc[nH+]1.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea?
The InChIKey is XAWOJOYCVLZKMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N3OS/c1-14-8-7-9-15(2)18(14)21-19(24)22(12-13-23-4)16(3)17-10-5-6-11-20-17/h5-11,16H,12-13H2,1-4H3,(H,21,24)/p+1.
What are the key properties of 3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea?
3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea has a molecular weight of 344.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-1-ium-2-ylethyl)thiourea is sourced from PubChem (CID 3675777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).