1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea

C23H26N2OS2 — CID 8658573

IUPAC1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCOc1ccc(CN(C(=S)Nc2ccccc2C)[C@H](C)Cc2cccs2)cc1
InChIInChI=1S/C23H26N2OS2/c1-17-7-4-5-9-22(17)24-23(27)25(18(2)15-21-8-6-14-28-21)16-19-10-12-20(26-3)13-11-19/h4-14,18H,15-16H2,1-3H3,(H,24,27)/t18-/m1/s1
InChIKeyWOKUCAWYVLLLTK-GOSISDBHSA-N
MW410.61 g/mol
LogP5.90
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea

1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 8658573) has the molecular formula C23H26N2OS2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID8658573
Molecular FormulaC23H26N2OS2
Molecular Weight410.61 g/mol
Exact Mass410.15
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCOc1ccc(CN(C(=S)Nc2ccccc2C)[C@H](C)Cc2cccs2)cc1
InChIInChI=1S/C23H26N2OS2/c1-17-7-4-5-9-22(17)24-23(27)25(18(2)15-21-8-6-14-28-21)16-19-10-12-20(26-3)13-11-19/h4-14,18H,15-16H2,1-3H3,(H,24,27)/t18-/m1/s1
InChIKeyWOKUCAWYVLLLTK-GOSISDBHSA-N
XLogP5.90
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.61
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658715
1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658709
1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658703
1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea
CID 8616181
2-(4-cyanophenoxy)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide
CID 9012728
1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727597
1-benzyl-3-cyclohexyl-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727561
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2158148
N-[(4-methoxyphenyl)methyl]-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzothiazine-6-carboxamide
CID 42907866
[2-[(4-methoxyphenyl)methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550945
5,6-dichloro-N-[(4-methoxyphenyl)methyl]-N-(1-thiophen-2-ylpropan-2-yl)pyridine-3-carboxamide
CID 16626042
2-[(4-methoxyphenyl)methyl-(1-thiophen-2-ylpropan-2-yl)amino]-N-(propylcarbamoyl)acetamide
CID 24587570

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea (CID 8658573) is 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea is COc1ccc(CN(C(=S)Nc2ccccc2C)[C@H](C)Cc2cccs2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is WOKUCAWYVLLLTK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N2OS2/c1-17-7-4-5-9-22(17)24-23(27)25(18(2)15-21-8-6-14-28-21)16-19-10-12-20(26-3)13-11-19/h4-14,18H,15-16H2,1-3H3,(H,24,27)/t18-/m1/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea?
1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 410.61 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 8658573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).