2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid

C23H30N2O3S — CID 87985673

IUPAC2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(NC(=S)NCCC(C)(CO)c2ccccc2)cc1C
InChIInChI=1S/C23H30N2O3S/c1-4-19(21(27)28)20-11-10-18(14-16(20)2)25-22(29)24-13-12-23(3,15-26)17-8-6-5-7-9-17/h5-11,14,19,26H,4,12-13,15H2,1-3H3,(H,27,28)(H2,24,25,29)
InChIKeyXQHHRJCTPZAWIZ-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.20
Rot. Bonds9

About 2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid

2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid (PubChem CID 87985673) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid
PubChem CID87985673
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(NC(=S)NCCC(C)(CO)c2ccccc2)cc1C
InChIInChI=1S/C23H30N2O3S/c1-4-19(21(27)28)20-11-10-18(14-16(20)2)25-22(29)24-13-12-23(3,15-26)17-8-6-5-7-9-17/h5-11,14,19,26H,4,12-13,15H2,1-3H3,(H,27,28)(H2,24,25,29)
InChIKeyXQHHRJCTPZAWIZ-UHFFFAOYSA-N
XLogP4.20
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea
CID 11350862
1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea
CID 8559853
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid
CID 87985484
1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
CID 8600302
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]acetamide
CID 98297050
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-(3,4-dimethylphenyl)-3-[(1R)-1-phenylbutyl]thiourea
CID 9231570
7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid
CID 11431986
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
1-(3-acetylphenyl)-3-propylthiourea
CID 8626664
(2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide
CID 7314167

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid?
The IUPAC name of 2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid (CID 87985673) is 2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid.
What is the SMILES notation for 2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid?
The canonical SMILES for 2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid is CCC(C(=O)O)c1ccc(NC(=S)NCCC(C)(CO)c2ccccc2)cc1C.
What is the InChIKey of 2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid?
The InChIKey is XQHHRJCTPZAWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-4-19(21(27)28)20-11-10-18(14-16(20)2)25-22(29)24-13-12-23(3,15-26)17-8-6-5-7-9-17/h5-11,14,19,26H,4,12-13,15H2,1-3H3,(H,27,28)(H2,24,25,29).
What are the key properties of 2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid?
2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid has a molecular weight of 414.57 g/mol, XLogP of 4.20, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid is sourced from PubChem (CID 87985673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).