methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate

C19H22N2O2S — CID 100662478

IUPACmethyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@H](C)CCc2ccccc2)c1
InChIInChI=1S/C19H22N2O2S/c1-14(11-12-15-7-4-3-5-8-15)20-19(24)21-17-10-6-9-16(13-17)18(22)23-2/h3-10,13-14H,11-12H2,1-2H3,(H2,20,21,24)/t14-/m1/s1
InChIKeyDKPPZCHAJNRJJA-CQSZACIVSA-N
MW342.46 g/mol
LogP3.78
Rot. Bonds6

About methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate

methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate (PubChem CID 100662478) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
PubChem CID100662478
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Namemethyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@H](C)CCc2ccccc2)c1
InChIInChI=1S/C19H22N2O2S/c1-14(11-12-15-7-4-3-5-8-15)20-19(24)21-17-10-6-9-16(13-17)18(22)23-2/h3-10,13-14H,11-12H2,1-2H3,(H2,20,21,24)/t14-/m1/s1
InChIKeyDKPPZCHAJNRJJA-CQSZACIVSA-N
XLogP3.78
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.78
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 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662498
methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate
CID 100750665
methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
CID 100714162
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate
CID 2582249
methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100568233
1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651838
1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 971078
1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 67772491
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate (CID 100662478) is methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)N[C@H](C)CCc2ccccc2)c1.
What is the InChIKey of methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate?
The InChIKey is DKPPZCHAJNRJJA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-14(11-12-15-7-4-3-5-8-15)20-19(24)21-17-10-6-9-16(13-17)18(22)23-2/h3-10,13-14H,11-12H2,1-2H3,(H2,20,21,24)/t14-/m1/s1.
What are the key properties of methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate?
methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate has a molecular weight of 342.46 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 100662478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).