methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate

C20H24N2O3S — CID 100708421

IUPACmethyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@H](C)COc2ccc(C)cc2)c1C
InChIInChI=1S/C20H24N2O3S/c1-13-8-10-16(11-9-13)25-12-14(2)21-20(26)22-18-7-5-6-17(15(18)3)19(23)24-4/h5-11,14H,12H2,1-4H3,(H2,21,22,26)/t14-/m1/s1
InChIKeyBRHJKIYWRPFHQI-CQSZACIVSA-N
MW372.49 g/mol
LogP3.84
Rot. Bonds6

About methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate

methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate (PubChem CID 100708421) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
PubChem CID100708421
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Namemethyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@H](C)COc2ccc(C)cc2)c1C
InChIInChI=1S/C20H24N2O3S/c1-13-8-10-16(11-9-13)25-12-14(2)21-20(26)22-18-7-5-6-17(15(18)3)19(23)24-4/h5-11,14H,12H2,1-4H3,(H2,21,22,26)/t14-/m1/s1
InChIKeyBRHJKIYWRPFHQI-CQSZACIVSA-N
XLogP3.84
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methyl-3-[1-(4-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154763
methyl 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 133215791
1-[(2R)-1-(4-methylphenoxy)propan-2-yl]-3-phenylthiourea
CID 99997474
methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100629493
1-(4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707948
1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707842
1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
CID 133154726
1-(3,5-dimethylphenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196938
methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 1344218
methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
CID 100745114
methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate
CID 100750665
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate?
The IUPAC name of methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate (CID 100708421) is methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)N[C@H](C)COc2ccc(C)cc2)c1C.
What is the InChIKey of methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate?
The InChIKey is BRHJKIYWRPFHQI-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-13-8-10-16(11-9-13)25-12-14(2)21-20(26)22-18-7-5-6-17(15(18)3)19(23)24-4/h5-11,14H,12H2,1-4H3,(H2,21,22,26)/t14-/m1/s1.
What are the key properties of methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate?
methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate has a molecular weight of 372.49 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 100708421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).