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

C21H26N2O2S — CID 100714162

IUPACmethyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@H](C)CC(C)(C)c2ccccc2)c1
InChIInChI=1S/C21H26N2O2S/c1-15(14-21(2,3)17-10-6-5-7-11-17)22-20(26)23-18-12-8-9-16(13-18)19(24)25-4/h5-13,15H,14H2,1-4H3,(H2,22,23,26)/t15-/m1/s1
InChIKeyGRQXLFRXOLNYNQ-OAHLLOKOSA-N
MW370.52 g/mol
LogP4.52
Rot. Bonds6

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

methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate (PubChem CID 100714162) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
PubChem CID100714162
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Namemethyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@H](C)CC(C)(C)c2ccccc2)c1
InChIInChI=1S/C21H26N2O2S/c1-15(14-21(2,3)17-10-6-5-7-11-17)22-20(26)23-18-12-8-9-16(13-18)19(24)25-4/h5-13,15H,14H2,1-4H3,(H2,22,23,26)/t15-/m1/s1
InChIKeyGRQXLFRXOLNYNQ-OAHLLOKOSA-N
XLogP4.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.52
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

1-[3-(4-tert-butylbenzoyl)phenyl]-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154929
1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154885
methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662478
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)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate
CID 100750665
1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154922
methyl 3-[(4-methyl-4-phenylpentan-2-yl)sulfamoyl]benzoate
CID 133235477
1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154903
1-(2,6-difluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100714050
methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate
CID 100709472

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate (CID 100714162) is methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)N[C@H](C)CC(C)(C)c2ccccc2)c1.
What is the InChIKey of methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate?
The InChIKey is GRQXLFRXOLNYNQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-15(14-21(2,3)17-10-6-5-7-11-17)22-20(26)23-18-12-8-9-16(13-18)19(24)25-4/h5-13,15H,14H2,1-4H3,(H2,22,23,26)/t15-/m1/s1.
What are the key properties of methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate?
methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate has a molecular weight of 370.52 g/mol, XLogP of 4.52, 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-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 100714162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).