1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea

C23H24N2OS — CID 43077085

IUPAC1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
SMILESCc1ccccc1NC(=S)NCc1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C23H24N2OS/c1-18-7-5-6-10-22(18)25-23(27)24-15-19-11-13-21(14-12-19)17-26-16-20-8-3-2-4-9-20/h2-14H,15-17H2,1H3,(H2,24,25,27)
InChIKeyZYZRQIFNJCZWRN-UHFFFAOYSA-N
MW376.53 g/mol
LogP5.20
Rot. Bonds7

About 1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea

1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea (PubChem CID 43077085) has the molecular formula C23H24N2OS and a molecular weight of 376.53 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
PubChem CID43077085
Molecular FormulaC23H24N2OS
Molecular Weight376.53 g/mol
Exact Mass376.16
IUPAC Name1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
SMILESCc1ccccc1NC(=S)NCc1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C23H24N2OS/c1-18-7-5-6-10-22(18)25-23(27)24-15-19-11-13-21(14-12-19)17-26-16-20-8-3-2-4-9-20/h2-14H,15-17H2,1H3,(H2,24,25,27)
InChIKeyZYZRQIFNJCZWRN-UHFFFAOYSA-N
XLogP5.20
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.53
LogP ≤ 55.20
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-(3,5-dimethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077075
1-[(4-chlorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 797624
1-benzyl-3-(2-methylanilino)thiourea
CID 8655750
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077073
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091
2-(2-methylphenyl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 46464858
1-(2-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8618240
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-benzyl-3-(2-tert-butylphenyl)thiourea
CID 2333098
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea (CID 43077085) is 1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea is Cc1ccccc1NC(=S)NCc1ccc(COCc2ccccc2)cc1.
What is the InChIKey of 1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea?
The InChIKey is ZYZRQIFNJCZWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2OS/c1-18-7-5-6-10-22(18)25-23(27)24-15-19-11-13-21(14-12-19)17-26-16-20-8-3-2-4-9-20/h2-14H,15-17H2,1H3,(H2,24,25,27).
What are the key properties of 1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea?
1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea has a molecular weight of 376.53 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 43077085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).