methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate

C18H16N2O3S — CID 17178494

IUPACmethyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)N2CCc3ccccc32)cc1
InChIInChI=1S/C18H16N2O3S/c1-23-17(22)14-8-6-13(7-9-14)16(21)19-18(24)20-11-10-12-4-2-3-5-15(12)20/h2-9H,10-11H2,1H3,(H,19,21,24)
InChIKeyQPAOEEFXFAPVRA-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.55
Rot. Bonds2

About methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate

methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate (PubChem CID 17178494) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate
PubChem CID17178494
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namemethyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)N2CCc3ccccc32)cc1
InChIInChI=1S/C18H16N2O3S/c1-23-17(22)14-8-6-13(7-9-14)16(21)19-18(24)20-11-10-12-4-2-3-5-15(12)20/h2-9H,10-11H2,1H3,(H,19,21,24)
InChIKeyQPAOEEFXFAPVRA-UHFFFAOYSA-N
XLogP2.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydroindole-1-carbothioyl)-4-fluorobenzamide
CID 932733
N-(2,3-dihydroindole-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953015
N-(2,3-dihydroindole-1-carbothioyl)-3-methylbenzamide
CID 905190
N-(2,3-dihydroindole-1-carbothioyl)-3-propan-2-yloxybenzamide
CID 17142661
ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate
CID 3516952
N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide
CID 916839
3-bromo-N-(2,3-dihydroindole-1-carbothioyl)-4-hexoxybenzamide
CID 4959758
N-(2,3-dihydroindole-1-carbothioyl)-3-(3-methylbutoxy)benzamide
CID 4981955
N-(4-chlorobenzoyl)-2,3-dihydroindole-1-carboxamide
CID 23992308
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
N-(2-methoxyethyl)-2,3-dihydroindole-1-carboxamide
CID 47193672
methyl 4-[[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzoyl]amino]methyl]benzoate
CID 46601591

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate?
The IUPAC name of methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate (CID 17178494) is methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate is COC(=O)c1ccc(C(=O)NC(=S)N2CCc3ccccc32)cc1.
What is the InChIKey of methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate?
The InChIKey is QPAOEEFXFAPVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-23-17(22)14-8-6-13(7-9-14)16(21)19-18(24)20-11-10-12-4-2-3-5-15(12)20/h2-9H,10-11H2,1H3,(H,19,21,24).
What are the key properties of methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate?
methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate has a molecular weight of 340.40 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate is sourced from PubChem (CID 17178494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).