methyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate

C24H24N2O2S — CID 133215791

IUPACmethyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NC(c2ccccc2)c2ccc(C)cc2)c1C
InChIInChI=1S/C24H24N2O2S/c1-16-12-14-19(15-13-16)22(18-8-5-4-6-9-18)26-24(29)25-21-11-7-10-20(17(21)2)23(27)28-3/h4-15,22H,1-3H3,(H2,25,26,29)
InChIKeyIJBDCUHGGXBFEH-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.17
Rot. Bonds5

About methyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate

methyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate (PubChem CID 133215791) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is methyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
PubChem CID133215791
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Namemethyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NC(c2ccccc2)c2ccc(C)cc2)c1C
InChIInChI=1S/C24H24N2O2S/c1-16-12-14-19(15-13-16)22(18-8-5-4-6-9-18)26-24(29)25-21-11-7-10-20(17(21)2)23(27)28-3/h4-15,22H,1-3H3,(H2,25,26,29)
InChIKeyIJBDCUHGGXBFEH-UHFFFAOYSA-N
XLogP5.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.17
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

methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate
CID 971999
methyl 2-methyl-3-[1-(4-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154763
methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100708421
methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
CID 100745114
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19651973
ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100661155
1-benzhydryl-3-(2-methylphenyl)thiourea
CID 8615084
1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100661240
1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
CID 133215781
1-(2,5-dimethylphenyl)-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea
CID 9216135
methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate
CID 100712689

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate (CID 133215791) is methyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NC(c2ccccc2)c2ccc(C)cc2)c1C.
What is the InChIKey of methyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate?
The InChIKey is IJBDCUHGGXBFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-16-12-14-19(15-13-16)22(18-8-5-4-6-9-18)26-24(29)25-21-11-7-10-20(17(21)2)23(27)28-3/h4-15,22H,1-3H3,(H2,25,26,29).
What are the key properties of methyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate?
methyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate has a molecular weight of 404.54 g/mol, XLogP of 5.17, 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-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 133215791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).