methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate

C20H24N2O2S — CID 100745114

IUPACmethyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
SMILESCC[C@H](NC(=S)Nc1cccc(C(=O)OC)c1C)c1ccccc1C
InChIInChI=1S/C20H24N2O2S/c1-5-17(15-10-7-6-9-13(15)2)21-20(25)22-18-12-8-11-16(14(18)3)19(23)24-4/h6-12,17H,5H2,1-4H3,(H2,21,22,25)/t17-/m0/s1
InChIKeyDUPUWDHMFRZSJZ-KRWDZBQOSA-N
MW356.49 g/mol
LogP4.53
Rot. Bonds5

About methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate

methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate (PubChem CID 100745114) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
PubChem CID100745114
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Namemethyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
SMILESCC[C@H](NC(=S)Nc1cccc(C(=O)OC)c1C)c1ccccc1C
InChIInChI=1S/C20H24N2O2S/c1-5-17(15-10-7-6-9-13(15)2)21-20(25)22-18-12-8-11-16(14(18)3)19(23)24-4/h6-12,17H,5H2,1-4H3,(H2,21,22,25)/t17-/m0/s1
InChIKeyDUPUWDHMFRZSJZ-KRWDZBQOSA-N
XLogP4.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.53
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-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
CID 133215531
methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate
CID 971999
methyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 133215791
1-(3-fluorophenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100745009
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100744632
methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100708421
methyl 2-methyl-3-[1-(4-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154763
methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100629493
ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate
CID 100656864
1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea
CID 133218028
1-[(1S)-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100744697
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate (CID 100745114) is methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate is CC[C@H](NC(=S)Nc1cccc(C(=O)OC)c1C)c1ccccc1C.
What is the InChIKey of methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate?
The InChIKey is DUPUWDHMFRZSJZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-5-17(15-10-7-6-9-13(15)2)21-20(25)22-18-12-8-11-16(14(18)3)19(23)24-4/h6-12,17H,5H2,1-4H3,(H2,21,22,25)/t17-/m0/s1.
What are the key properties of methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate?
methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate has a molecular weight of 356.49 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100745114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).