ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate

C22H28N2O2S — CID 100732969

IUPACethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)N[C@@H](CC)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C22H28N2O2S/c1-6-19(18-10-8-14(3)12-15(18)4)23-22(27)24-20-11-9-17(13-16(20)5)21(25)26-7-2/h8-13,19H,6-7H2,1-5H3,(H2,23,24,27)/t19-/m0/s1
InChIKeyOZOKCFBWSFZUTP-IBGZPJMESA-N
MW384.55 g/mol
LogP5.23
Rot. Bonds6

About ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate

ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate (PubChem CID 100732969) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate
PubChem CID100732969
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Nameethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)N[C@@H](CC)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C22H28N2O2S/c1-6-19(18-10-8-14(3)12-15(18)4)23-22(27)24-20-11-9-17(13-16(20)5)21(25)26-7-2/h8-13,19H,6-7H2,1-5H3,(H2,23,24,27)/t19-/m0/s1
InChIKeyOZOKCFBWSFZUTP-IBGZPJMESA-N
XLogP5.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[1-(2,4-dimethylphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215392
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100744632
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100732266
ethyl 4-[2-(2,4-dimethylphenoxy)propanoylamino]-3-methylbenzoate
CID 132653607
ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133154428
ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215252
ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate
CID 133217099
N-[1-(2,4-dimethylphenyl)propyl]-4-ethoxy-3-methylbenzamide
CID 133265324
ethyl 3-methyl-4-[[(2S)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
CID 100714231
1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea
CID 2363033
ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate
CID 28569462

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate (CID 100732969) is ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=S)N[C@@H](CC)c2ccc(C)cc2C)c(C)c1.
What is the InChIKey of ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate?
The InChIKey is OZOKCFBWSFZUTP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-6-19(18-10-8-14(3)12-15(18)4)23-22(27)24-20-11-9-17(13-16(20)5)21(25)26-7-2/h8-13,19H,6-7H2,1-5H3,(H2,23,24,27)/t19-/m0/s1.
What are the key properties of ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate?
ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate has a molecular weight of 384.55 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate is sourced from PubChem (CID 100732969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).