methyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate

C11H12N2O2S2 — CID 11807698

IUPACmethyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate
SMILESCSC(=S)NCC1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14)
InChIKeyDXLDPLVGKCAHPY-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.06
Rot. Bonds2

About methyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate

methyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate (PubChem CID 11807698) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is methyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate
PubChem CID11807698
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Namemethyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate
SMILESCSC(=S)NCC1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14)
InChIKeyDXLDPLVGKCAHPY-UHFFFAOYSA-N
XLogP1.06
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate?
The IUPAC name of methyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate (CID 11807698) is methyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate.
What is the SMILES notation for methyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate?
The canonical SMILES for methyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate is CSC(=S)NCC1(O)C(=O)Nc2ccccc21.
What is the InChIKey of methyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate?
The InChIKey is DXLDPLVGKCAHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14).
What are the key properties of methyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate?
methyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate has a molecular weight of 268.36 g/mol, XLogP of 1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]carbamodithioate is sourced from PubChem (CID 11807698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).