methyl 1-anilino-3-oxoindene-2-carbodithioate

C17H13NOS2 — CID 15163648

IUPACmethyl 1-anilino-3-oxoindene-2-carbodithioate
SMILESCSC(=S)C1=C(Nc2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C17H13NOS2/c1-21-17(20)14-15(18-11-7-3-2-4-8-11)12-9-5-6-10-13(12)16(14)19/h2-10,18H,1H3
InChIKeyRXPBBCUPKYRYJT-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.40
Rot. Bonds3

About methyl 1-anilino-3-oxoindene-2-carbodithioate

methyl 1-anilino-3-oxoindene-2-carbodithioate (PubChem CID 15163648) has the molecular formula C17H13NOS2 and a molecular weight of 311.43 g/mol. Its IUPAC name is methyl 1-anilino-3-oxoindene-2-carbodithioate.

Molecular Properties

Compound Namemethyl 1-anilino-3-oxoindene-2-carbodithioate
PubChem CID15163648
Molecular FormulaC17H13NOS2
Molecular Weight311.43 g/mol
Exact Mass311.04
IUPAC Namemethyl 1-anilino-3-oxoindene-2-carbodithioate
SMILESCSC(=S)C1=C(Nc2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C17H13NOS2/c1-21-17(20)14-15(18-11-7-3-2-4-8-11)12-9-5-6-10-13(12)16(14)19/h2-10,18H,1H3
InChIKeyRXPBBCUPKYRYJT-UHFFFAOYSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.40
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-(3-anilino-1,4-dioxonaphthalen-2-yl)acetamide
CID 10662413
anthracene-9,10-dione;bis(N-phenylaniline)
CID 174974438
N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
anthracene-9,10-dione;N-phenylhydroxylamine
CID 162241472
ethane;methyl benzenecarbodithioate
CID 144606812
N-phenylaniline;sulfuric acid
CID 11486
4-hydroxy-1,2,2-trimethyl-6-oxo-N-phenyl-3H-pyridine-5-carbothioamide
CID 154674317
2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione
CID 122225607
3-(4-bromoanilino)-2-phenylinden-1-one
CID 5224479
1-(2-methylsulfanylphenyl)-3-phenylthiourea
CID 17281496
cobalt;N-phenylacetamide
CID 158689050
4-anilino-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione
CID 15632148

Frequently Asked Questions

What is the IUPAC name of methyl 1-anilino-3-oxoindene-2-carbodithioate?
The IUPAC name of methyl 1-anilino-3-oxoindene-2-carbodithioate (CID 15163648) is methyl 1-anilino-3-oxoindene-2-carbodithioate.
What is the SMILES notation for methyl 1-anilino-3-oxoindene-2-carbodithioate?
The canonical SMILES for methyl 1-anilino-3-oxoindene-2-carbodithioate is CSC(=S)C1=C(Nc2ccccc2)c2ccccc2C1=O.
What is the InChIKey of methyl 1-anilino-3-oxoindene-2-carbodithioate?
The InChIKey is RXPBBCUPKYRYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NOS2/c1-21-17(20)14-15(18-11-7-3-2-4-8-11)12-9-5-6-10-13(12)16(14)19/h2-10,18H,1H3.
What are the key properties of methyl 1-anilino-3-oxoindene-2-carbodithioate?
methyl 1-anilino-3-oxoindene-2-carbodithioate has a molecular weight of 311.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-anilino-3-oxoindene-2-carbodithioate is sourced from PubChem (CID 15163648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).