1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea

C18H22N2OS — CID 100590551

IUPAC1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCc1ccccc1CNC(=S)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C18H22N2OS/c1-13(2)21-17-10-8-16(9-11-17)20-18(22)19-12-15-7-5-4-6-14(15)3/h4-11,13H,12H2,1-3H3,(H2,19,20,22)
InChIKeyAOAWCRZMHMFSKV-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.27
Rot. Bonds5

About 1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea

1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea (PubChem CID 100590551) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
PubChem CID100590551
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCc1ccccc1CNC(=S)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C18H22N2OS/c1-13(2)21-17-10-8-16(9-11-17)20-18(22)19-12-15-7-5-4-6-14(15)3/h4-11,13H,12H2,1-3H3,(H2,19,20,22)
InChIKeyAOAWCRZMHMFSKV-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
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

1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100606891
2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862660
1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 58752930
1-methyl-3-(4-propan-2-yloxyphenyl)thiourea
CID 59748887
N-[2-(2-methylphenyl)ethyl]-4-propan-2-yloxyaniline
CID 54799793
N-(phenylcarbamothioyl)-2-(4-propan-2-yloxyphenyl)acetamide
CID 3799684
1-[(2-ethoxyphenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100634662
3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid
CID 3008622
1-phenyl-3-[[2-(4-propan-2-yloxyphenyl)acetyl]amino]thiourea
CID 950308
1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100635759
1-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(2-methylphenyl)methyl]urea
CID 111422863
1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100636414

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea (CID 100590551) is 1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea is Cc1ccccc1CNC(=S)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The InChIKey is AOAWCRZMHMFSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13(2)21-17-10-8-16(9-11-17)20-18(22)19-12-15-7-5-4-6-14(15)3/h4-11,13H,12H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea?
1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea has a molecular weight of 314.45 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 100590551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).