methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate

C19H18N2O4S — CID 17175695

IUPACmethyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate
SMILESC=CCOc1cccc(NC(=S)NC(=O)c2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C19H18N2O4S/c1-3-10-25-16-9-5-8-15(12-16)20-19(26)21-17(22)13-6-4-7-14(11-13)18(23)24-2/h3-9,11-12H,1,10H2,2H3,(H2,20,21,22,26)
InChIKeyMFBPXDYCVSIXQO-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.16
Rot. Bonds6

About methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate

methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate (PubChem CID 17175695) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate
PubChem CID17175695
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Namemethyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate
SMILESC=CCOc1cccc(NC(=S)NC(=O)c2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C19H18N2O4S/c1-3-10-25-16-9-5-8-15(12-16)20-19(26)21-17(22)13-6-4-7-14(11-13)18(23)24-2/h3-9,11-12H,1,10H2,2H3,(H2,20,21,22,26)
InChIKeyMFBPXDYCVSIXQO-UHFFFAOYSA-N
XLogP3.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175732
2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086820
methyl 3-[(4-prop-2-enoxyphenyl)carbamoyl]benzoate
CID 17175313
methyl 3-[(4-prop-2-enoxybenzoyl)amino]benzoate
CID 53285181
methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate
CID 17188675
3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide
CID 17086830
3-ethoxy-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086754
2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate
CID 17086874
3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086892
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086887

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate (CID 17175695) is methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate is C=CCOc1cccc(NC(=S)NC(=O)c2cccc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate?
The InChIKey is MFBPXDYCVSIXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-3-10-25-16-9-5-8-15(12-16)20-19(26)21-17(22)13-6-4-7-14(11-13)18(23)24-2/h3-9,11-12H,1,10H2,2H3,(H2,20,21,22,26).
What are the key properties of methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate?
methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate has a molecular weight of 370.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17175695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).