1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea

C20H25ClN2O3S — CID 3585682

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
SMILESCOc1cc(NC(=S)NC(C)COc2c(C)cccc2C)c(OC)cc1Cl
InChIInChI=1S/C20H25ClN2O3S/c1-12-7-6-8-13(2)19(12)26-11-14(3)22-20(27)23-16-10-17(24-4)15(21)9-18(16)25-5/h6-10,14H,11H2,1-5H3,(H2,22,23,27)
InChIKeyXYAIPSUPMRFIAR-UHFFFAOYSA-N
MW408.95 g/mol
LogP4.73
Rot. Bonds7

About 1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea

1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea (PubChem CID 3585682) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
PubChem CID3585682
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
SMILESCOc1cc(NC(=S)NC(C)COc2c(C)cccc2C)c(OC)cc1Cl
InChIInChI=1S/C20H25ClN2O3S/c1-12-7-6-8-13(2)19(12)26-11-14(3)22-20(27)23-16-10-17(24-4)15(21)9-18(16)25-5/h6-10,14H,11H2,1-5H3,(H2,22,23,27)
InChIKeyXYAIPSUPMRFIAR-UHFFFAOYSA-N
XLogP4.73
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3733761
1-(4-bromo-3-chlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 5177265
1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3852937
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365187
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea
CID 3671282
1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea
CID 19676061
1-(2,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750356
1-(3-methoxyphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045491
1-(2,4-dimethoxyphenyl)-3-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751227
1-(3-chloro-4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708208
1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045497
1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3863668

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea (CID 3585682) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea is COc1cc(NC(=S)NC(C)COc2c(C)cccc2C)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
The InChIKey is XYAIPSUPMRFIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-12-7-6-8-13(2)19(12)26-11-14(3)22-20(27)23-16-10-17(24-4)15(21)9-18(16)25-5/h6-10,14H,11H2,1-5H3,(H2,22,23,27).
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea?
1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea has a molecular weight of 408.95 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 3585682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).