1-(2,2-dimethoxyethyl)-3-phenylthiourea

C11H16N2O2S — CID 1474302

IUPAC1-(2,2-dimethoxyethyl)-3-phenylthiourea
SMILESCOC(CNC(=S)Nc1ccccc1)OC
InChIInChI=1S/C11H16N2O2S/c1-14-10(15-2)8-12-11(16)13-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H2,12,13,16)
InChIKeyCZSGUUDZDGJLFK-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.59
Rot. Bonds5

About 1-(2,2-dimethoxyethyl)-3-phenylthiourea

1-(2,2-dimethoxyethyl)-3-phenylthiourea (PubChem CID 1474302) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-3-phenylthiourea
PubChem CID1474302
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name1-(2,2-dimethoxyethyl)-3-phenylthiourea
SMILESCOC(CNC(=S)Nc1ccccc1)OC
InChIInChI=1S/C11H16N2O2S/c1-14-10(15-2)8-12-11(16)13-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H2,12,13,16)
InChIKeyCZSGUUDZDGJLFK-UHFFFAOYSA-N
XLogP1.59
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxypropyl)-3-phenylthiourea
CID 102697388
1-(2,2-dimethoxyethyl)-3-(4-methylphenyl)thiourea
CID 881834
1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
CID 881612
1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
CID 3862912
1-phenyl-3-(2-phenylpropyl)thiourea
CID 115570733
1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea
CID 102700069
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea
CID 3281911
1-[(2R)-2-phenylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8658472
1-(2-methylsulfonylethyl)-3-phenylthiourea
CID 48839854
1-[(2R)-2-(diethylamino)-2-phenylethyl]-3-(4-methoxyphenyl)thiourea
CID 8656989
1-(3,5-dimethoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 799360

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-3-phenylthiourea?
The IUPAC name of 1-(2,2-dimethoxyethyl)-3-phenylthiourea (CID 1474302) is 1-(2,2-dimethoxyethyl)-3-phenylthiourea.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-3-phenylthiourea?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-3-phenylthiourea is COC(CNC(=S)Nc1ccccc1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-3-phenylthiourea?
The InChIKey is CZSGUUDZDGJLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-14-10(15-2)8-12-11(16)13-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H2,12,13,16).
What are the key properties of 1-(2,2-dimethoxyethyl)-3-phenylthiourea?
1-(2,2-dimethoxyethyl)-3-phenylthiourea has a molecular weight of 240.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-3-phenylthiourea is sourced from PubChem (CID 1474302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).