1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea

C21H28N2OS — CID 133154922

IUPAC1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
SMILESCCOc1cccc(NC(=S)NC(C)CC(C)(C)c2ccccc2)c1
InChIInChI=1S/C21H28N2OS/c1-5-24-19-13-9-12-18(14-19)23-20(25)22-16(2)15-21(3,4)17-10-7-6-8-11-17/h6-14,16H,5,15H2,1-4H3,(H2,22,23,25)
InChIKeyYIXCAXJNDDJXID-UHFFFAOYSA-N
MW356.54 g/mol
LogP5.13
Rot. Bonds7

About 1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea

1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea (PubChem CID 133154922) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
PubChem CID133154922
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Name1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
SMILESCCOc1cccc(NC(=S)NC(C)CC(C)(C)c2ccccc2)c1
InChIInChI=1S/C21H28N2OS/c1-5-24-19-13-9-12-18(14-19)23-20(25)22-16(2)15-21(3,4)17-10-7-6-8-11-17/h6-14,16H,5,15H2,1-4H3,(H2,22,23,25)
InChIKeyYIXCAXJNDDJXID-UHFFFAOYSA-N
XLogP5.13
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 55.13
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-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154885
1-(3-fluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713872
1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154893
1-(3-fluorophenyl)-3-[(2S)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713865
methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
CID 100714162
1-(3-ethoxyphenyl)-3-phenylthiourea
CID 3249532
1-(4-methylphenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713378
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154929
1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154903
1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 133217068
1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100714050
1-(4-cyclopentyloxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154936

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
The IUPAC name of 1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea (CID 133154922) is 1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea.
What is the SMILES notation for 1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
The canonical SMILES for 1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea is CCOc1cccc(NC(=S)NC(C)CC(C)(C)c2ccccc2)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
The InChIKey is YIXCAXJNDDJXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-5-24-19-13-9-12-18(14-19)23-20(25)22-16(2)15-21(3,4)17-10-7-6-8-11-17/h6-14,16H,5,15H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea has a molecular weight of 356.54 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea is sourced from PubChem (CID 133154922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).