ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate

C21H25ClN2O2S — CID 100654806

IUPACethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)N[C@H](CC(C)C)c2ccccc2)ccc1Cl
InChIInChI=1S/C21H25ClN2O2S/c1-4-26-20(25)17-13-16(10-11-18(17)22)23-21(27)24-19(12-14(2)3)15-8-6-5-7-9-15/h5-11,13-14,19H,4,12H2,1-3H3,(H2,23,24,27)/t19-/m1/s1
InChIKeyVQZMFORFRYESHS-LJQANCHMSA-N
MW404.96 g/mol
LogP5.59
Rot. Bonds7

About ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate

ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate (PubChem CID 100654806) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate
PubChem CID100654806
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Nameethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)N[C@H](CC(C)C)c2ccccc2)ccc1Cl
InChIInChI=1S/C21H25ClN2O2S/c1-4-26-20(25)17-13-16(10-11-18(17)22)23-21(27)24-19(12-14(2)3)15-8-6-5-7-9-15/h5-11,13-14,19H,4,12H2,1-3H3,(H2,23,24,27)/t19-/m1/s1
InChIKeyVQZMFORFRYESHS-LJQANCHMSA-N
XLogP5.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.96
LogP ≤ 55.59
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 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100661155
ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
CID 133197031
ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate
CID 100731504
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
CID 100609315
1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100654365
ethyl 2-chloro-4-[1-(2-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133217048
ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215297
1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
CID 92679253
ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735773
ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100580396
1-(4-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 9217668
methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215286

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate (CID 100654806) is ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate is CCOC(=O)c1cc(NC(=S)N[C@H](CC(C)C)c2ccccc2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate?
The InChIKey is VQZMFORFRYESHS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-4-26-20(25)17-13-16(10-11-18(17)22)23-21(27)24-19(12-14(2)3)15-8-6-5-7-9-15/h5-11,13-14,19H,4,12H2,1-3H3,(H2,23,24,27)/t19-/m1/s1.
What are the key properties of ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate?
ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate has a molecular weight of 404.96 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100654806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).