methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate

C17H17FN2O2S — CID 100646498

IUPACmethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(F)cc2)c1
InChIInChI=1S/C17H17FN2O2S/c1-11(12-6-8-14(18)9-7-12)19-17(23)20-15-5-3-4-13(10-15)16(21)22-2/h3-11H,1-2H3,(H2,19,20,23)/t11-/m1/s1
InChIKeyXCMCTRJNDWMWOO-LLVKDONJSA-N
MW332.40 g/mol
LogP3.66
Rot. Bonds4

About methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate

methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate (PubChem CID 100646498) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
PubChem CID100646498
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Namemethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(F)cc2)c1
InChIInChI=1S/C17H17FN2O2S/c1-11(12-6-8-14(18)9-7-12)19-17(23)20-15-5-3-4-13(10-15)16(21)22-2/h3-11H,1-2H3,(H2,19,20,23)/t11-/m1/s1
InChIKeyXCMCTRJNDWMWOO-LLVKDONJSA-N
XLogP3.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
CID 133215346
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729887
methyl 4-chloro-3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646448
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
methyl 4-chloro-3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646435
ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
CID 100643341
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate
CID 100650881
methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662478
methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate
CID 100734186
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643661
methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate
CID 46627843

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate (CID 100646498) is methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)N[C@H](C)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate?
The InChIKey is XCMCTRJNDWMWOO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-11(12-6-8-14(18)9-7-12)19-17(23)20-15-5-3-4-13(10-15)16(21)22-2/h3-11H,1-2H3,(H2,19,20,23)/t11-/m1/s1.
What are the key properties of methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate?
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate has a molecular weight of 332.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100646498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).