1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea

C18H22N2O2S — CID 47511471

IUPAC1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
SMILESCOc1ccc(NC(=S)NC(C)COc2ccccc2C)cc1
InChIInChI=1S/C18H22N2O2S/c1-13-6-4-5-7-17(13)22-12-14(2)19-18(23)20-15-8-10-16(21-3)11-9-15/h4-11,14H,12H2,1-3H3,(H2,19,20,23)
InChIKeyHVJLASKMEXPMSX-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.76
Rot. Bonds6

About 1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea

1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea (PubChem CID 47511471) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
PubChem CID47511471
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
SMILESCOc1ccc(NC(=S)NC(C)COc2ccccc2C)cc1
InChIInChI=1S/C18H22N2O2S/c1-13-6-4-5-7-17(13)22-12-14(2)19-18(23)20-15-8-10-16(21-3)11-9-15/h4-11,14H,12H2,1-3H3,(H2,19,20,23)
InChIKeyHVJLASKMEXPMSX-UHFFFAOYSA-N
XLogP3.76
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045491
1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 99643583
1-[1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 133217120
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 100751024
1-(4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707948
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625
1-(4-fluorophenyl)-3-[(2R)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751303
methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100706696
1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045497
1-(4-chlorophenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196943
1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706550
1-(2-ethoxyphenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706087

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea (CID 47511471) is 1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea is COc1ccc(NC(=S)NC(C)COc2ccccc2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea?
The InChIKey is HVJLASKMEXPMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13-6-4-5-7-17(13)22-12-14(2)19-18(23)20-15-8-10-16(21-3)11-9-15/h4-11,14H,12H2,1-3H3,(H2,19,20,23).
What are the key properties of 1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea?
1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea has a molecular weight of 330.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 47511471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).