methyl N-[3-(1H-indol-3-yl)propyl]carbamodithioate

C13H16N2S2 — CID 11536281

IUPACmethyl N-[3-(1H-indol-3-yl)propyl]carbamodithioate
SMILESCSC(=S)NCCCc1c[nH]c2ccccc12
InChIInChI=1S/C13H16N2S2/c1-17-13(16)14-8-4-5-10-9-15-12-7-3-2-6-11(10)12/h2-3,6-7,9,15H,4-5,8H2,1H3,(H,14,16)
InChIKeyNDDDWJQLRFNJSC-UHFFFAOYSA-N
MW264.42 g/mol
LogP3.34
Rot. Bonds4

About methyl N-[3-(1H-indol-3-yl)propyl]carbamodithioate

methyl N-[3-(1H-indol-3-yl)propyl]carbamodithioate (PubChem CID 11536281) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is methyl N-[3-(1H-indol-3-yl)propyl]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[3-(1H-indol-3-yl)propyl]carbamodithioate
PubChem CID11536281
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC Namemethyl N-[3-(1H-indol-3-yl)propyl]carbamodithioate
SMILESCSC(=S)NCCCc1c[nH]c2ccccc12
InChIInChI=1S/C13H16N2S2/c1-17-13(16)14-8-4-5-10-9-15-12-7-3-2-6-11(10)12/h2-3,6-7,9,15H,4-5,8H2,1H3,(H,14,16)
InChIKeyNDDDWJQLRFNJSC-UHFFFAOYSA-N
XLogP3.34
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(1H-indol-3-yl)propyl]carbamodithioate?
The IUPAC name of methyl N-[3-(1H-indol-3-yl)propyl]carbamodithioate (CID 11536281) is methyl N-[3-(1H-indol-3-yl)propyl]carbamodithioate.
What is the SMILES notation for methyl N-[3-(1H-indol-3-yl)propyl]carbamodithioate?
The canonical SMILES for methyl N-[3-(1H-indol-3-yl)propyl]carbamodithioate is CSC(=S)NCCCc1c[nH]c2ccccc12.
What is the InChIKey of methyl N-[3-(1H-indol-3-yl)propyl]carbamodithioate?
The InChIKey is NDDDWJQLRFNJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-17-13(16)14-8-4-5-10-9-15-12-7-3-2-6-11(10)12/h2-3,6-7,9,15H,4-5,8H2,1H3,(H,14,16).
What are the key properties of methyl N-[3-(1H-indol-3-yl)propyl]carbamodithioate?
methyl N-[3-(1H-indol-3-yl)propyl]carbamodithioate has a molecular weight of 264.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(1H-indol-3-yl)propyl]carbamodithioate is sourced from PubChem (CID 11536281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).