methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate

C19H22N2O2S — CID 100650881

IUPACmethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate
SMILESCC[C@H](NC(=S)Nc1cccc(C(=O)OC)c1)c1ccc(C)cc1
InChIInChI=1S/C19H22N2O2S/c1-4-17(14-10-8-13(2)9-11-14)21-19(24)20-16-7-5-6-15(12-16)18(22)23-3/h5-12,17H,4H2,1-3H3,(H2,20,21,24)/t17-/m0/s1
InChIKeyDWQQWCSQIIYOJS-KRWDZBQOSA-N
MW342.46 g/mol
LogP4.22
Rot. Bonds5

About methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate

methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate (PubChem CID 100650881) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate
PubChem CID100650881
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Namemethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate
SMILESCC[C@H](NC(=S)Nc1cccc(C(=O)OC)c1)c1ccc(C)cc1
InChIInChI=1S/C19H22N2O2S/c1-4-17(14-10-8-13(2)9-11-14)21-19(24)20-16-7-5-6-15(12-16)18(22)23-3/h5-12,17H,4H2,1-3H3,(H2,20,21,24)/t17-/m0/s1
InChIKeyDWQQWCSQIIYOJS-KRWDZBQOSA-N
XLogP4.22
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate
CID 100734186
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735642
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729887
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646498
1-(3,5-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675396
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675395
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215535
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100650559
ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
CID 100643341
1-(3-methylphenyl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216656

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate (CID 100650881) is methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate is CC[C@H](NC(=S)Nc1cccc(C(=O)OC)c1)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate?
The InChIKey is DWQQWCSQIIYOJS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-4-17(14-10-8-13(2)9-11-14)21-19(24)20-16-7-5-6-15(12-16)18(22)23-3/h5-12,17H,4H2,1-3H3,(H2,20,21,24)/t17-/m0/s1.
What are the key properties of methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate?
methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate has a molecular weight of 342.46 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100650881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).