methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate

C20H22N2O4S — CID 17140602

IUPACmethyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)c1cccc(OCC(C)C)c1
InChIInChI=1S/C20H22N2O4S/c1-13(2)12-26-15-8-6-7-14(11-15)18(23)22-20(27)21-17-10-5-4-9-16(17)19(24)25-3/h4-11,13H,12H2,1-3H3,(H2,21,22,23,27)
InChIKeyBYKSQMVSVHULFA-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.63
Rot. Bonds6

About methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate

methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate (PubChem CID 17140602) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
PubChem CID17140602
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Namemethyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)c1cccc(OCC(C)C)c1
InChIInChI=1S/C20H22N2O4S/c1-13(2)12-26-15-8-6-7-14(11-15)18(23)22-20(27)21-17-10-5-4-9-16(17)19(24)25-3/h4-11,13H,12H2,1-3H3,(H2,21,22,23,27)
InChIKeyBYKSQMVSVHULFA-UHFFFAOYSA-N
XLogP3.63
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide
CID 17140529
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 17140633
N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 3896462
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140531
N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 4585933
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17202804

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate (CID 17140602) is methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate is COC(=O)c1ccccc1NC(=S)NC(=O)c1cccc(OCC(C)C)c1.
What is the InChIKey of methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate?
The InChIKey is BYKSQMVSVHULFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13(2)12-26-15-8-6-7-14(11-15)18(23)22-20(27)21-17-10-5-4-9-16(17)19(24)25-3/h4-11,13H,12H2,1-3H3,(H2,21,22,23,27).
What are the key properties of methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate?
methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate has a molecular weight of 386.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 17140602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).