1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea

C18H22N2OS — CID 972265

IUPAC1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C18H22N2OS/c1-13(2)15-6-8-16(9-7-15)20-18(22)19-12-14-4-10-17(21-3)11-5-14/h4-11,13H,12H2,1-3H3,(H2,19,20,22)
InChIKeyIABBMFTZOXFJKD-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.31
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea

1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 972265) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID972265
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C18H22N2OS/c1-13(2)15-6-8-16(9-7-15)20-18(22)19-12-14-4-10-17(21-3)11-5-14/h4-11,13H,12H2,1-3H3,(H2,19,20,22)
InChIKeyIABBMFTZOXFJKD-UHFFFAOYSA-N
XLogP4.31
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide
CID 108947063
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8681969
N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide
CID 17230602
1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea
CID 18290006
1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100755456
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091
1-[4-(4-ethoxyphenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 18274591
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955
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
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea (CID 972265) is 1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea is COc1ccc(CNC(=S)Nc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is IABBMFTZOXFJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13(2)15-6-8-16(9-7-15)20-18(22)19-12-14-4-10-17(21-3)11-5-14/h4-11,13H,12H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea?
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 314.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 972265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).