methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate

C21H26N2O4S — CID 100703483

IUPACmethyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C21H26N2O4S/c1-14-16(20(24)27-4)8-5-9-17(14)23-21(28)22-12-6-7-15-10-11-18(25-2)19(13-15)26-3/h5,8-11,13H,6-7,12H2,1-4H3,(H2,22,23,28)
InChIKeyGLWUVCHSVVBCSR-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.72
Rot. Bonds8

About methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate

methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate (PubChem CID 100703483) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
PubChem CID100703483
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Namemethyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C21H26N2O4S/c1-14-16(20(24)27-4)8-5-9-17(14)23-21(28)22-12-6-7-15-10-11-18(25-2)19(13-15)26-3/h5,8-11,13H,6-7,12H2,1-4H3,(H2,22,23,28)
InChIKeyGLWUVCHSVVBCSR-UHFFFAOYSA-N
XLogP3.72
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681682
1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
CID 48553603
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100703277
1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100703961
ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681834
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 100631697
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100703541
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100703468
N'-(2-carbamoylphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506282
methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100629493
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate (CID 100703483) is methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate is COC(=O)c1cccc(NC(=S)NCCCc2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate?
The InChIKey is GLWUVCHSVVBCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-14-16(20(24)27-4)8-5-9-17(14)23-21(28)22-12-6-7-15-10-11-18(25-2)19(13-15)26-3/h5,8-11,13H,6-7,12H2,1-4H3,(H2,22,23,28).
What are the key properties of methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate?
methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate has a molecular weight of 402.52 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate is sourced from PubChem (CID 100703483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).