1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea

C22H22N2O2S — CID 18290006

IUPAC1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C22H22N2O2S/c1-16-3-9-20(10-4-16)26-21-13-7-18(8-14-21)24-22(27)23-15-17-5-11-19(25-2)12-6-17/h3-14H,15H2,1-2H3,(H2,23,24,27)
InChIKeyRGGIIIGIQPIPBT-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.28
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea

1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea (PubChem CID 18290006) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea
PubChem CID18290006
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C22H22N2O2S/c1-16-3-9-20(10-4-16)26-21-13-7-18(8-14-21)24-22(27)23-15-17-5-11-19(25-2)12-6-17/h3-14H,15H2,1-2H3,(H2,23,24,27)
InChIKeyRGGIIIGIQPIPBT-UHFFFAOYSA-N
XLogP5.28
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.28
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-[4-(4-ethoxyphenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 18274591
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265
1-(4-ethylphenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 8659235
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 8684720
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]acetamide
CID 46762020
N-(4-methoxyphenyl)-2-[(4-methylphenyl)methylamino]acetamide
CID 19164026
1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3836543
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 100667952

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea (CID 18290006) is 1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea is COc1ccc(CNC(=S)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea?
The InChIKey is RGGIIIGIQPIPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-16-3-9-20(10-4-16)26-21-13-7-18(8-14-21)24-22(27)23-15-17-5-11-19(25-2)12-6-17/h3-14H,15H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea has a molecular weight of 378.50 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea is sourced from PubChem (CID 18290006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).