methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate

C24H31N3O2S — CID 100712689

IUPACmethyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@@H](C)c2ccc(N3CCC(C)CC3)cc2)c1C
InChIInChI=1S/C24H31N3O2S/c1-16-12-14-27(15-13-16)20-10-8-19(9-11-20)18(3)25-24(30)26-22-7-5-6-21(17(22)2)23(28)29-4/h5-11,16,18H,12-15H2,1-4H3,(H2,25,26,30)/t18-/m0/s1
InChIKeySBXUAQGEIBXSPH-SFHVURJKSA-N
MW425.60 g/mol
LogP5.07
Rot. Bonds5

About methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate

methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate (PubChem CID 100712689) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate
PubChem CID100712689
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Namemethyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@@H](C)c2ccc(N3CCC(C)CC3)cc2)c1C
InChIInChI=1S/C24H31N3O2S/c1-16-12-14-27(15-13-16)20-10-8-19(9-11-20)18(3)25-24(30)26-22-7-5-6-21(17(22)2)23(28)29-4/h5-11,16,18H,12-15H2,1-4H3,(H2,25,26,30)/t18-/m0/s1
InChIKeySBXUAQGEIBXSPH-SFHVURJKSA-N
XLogP5.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712186
1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 133154865
1-(2,5-dimethylphenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712112
1-(2,4-dimethylphenyl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133154810
1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712231
methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 100631697
1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea
CID 100713266
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712949
methyl 2-chloro-5-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethylcarbamothioylamino]benzoate
CID 133155064
ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
CID 100619540
2-chloro-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 99994165
methyl 2-chloro-5-[[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100725722

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate (CID 100712689) is methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)N[C@@H](C)c2ccc(N3CCC(C)CC3)cc2)c1C.
What is the InChIKey of methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate?
The InChIKey is SBXUAQGEIBXSPH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-16-12-14-27(15-13-16)20-10-8-19(9-11-20)18(3)25-24(30)26-22-7-5-6-21(17(22)2)23(28)29-4/h5-11,16,18H,12-15H2,1-4H3,(H2,25,26,30)/t18-/m0/s1.
What are the key properties of methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate?
methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate has a molecular weight of 425.60 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100712689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).