methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate

C16H20N4S — CID 15951273

IUPACmethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate
SMILESCS/C(N)=N\c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIInChI=1S/C16H20N4S/c1-20-7-5-11(6-8-20)14-10-18-15-4-3-12(9-13(14)15)19-16(17)21-2/h3-5,9-10,18H,6-8H2,1-2H3,(H2,17,19)
InChIKeyHZHTUXHQJREQFM-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.20
Rot. Bonds2

About methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate

methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate (PubChem CID 15951273) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate
PubChem CID15951273
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Namemethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate
SMILESCS/C(N)=N\c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIInChI=1S/C16H20N4S/c1-20-7-5-11(6-8-20)14-10-18-15-4-3-12(9-13(14)15)19-16(17)21-2/h3-5,9-10,18H,6-8H2,1-2H3,(H2,17,19)
InChIKeyHZHTUXHQJREQFM-UHFFFAOYSA-N
XLogP3.20
TPSA57.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate?
The IUPAC name of methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate (CID 15951273) is methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate.
What is the SMILES notation for methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate?
The canonical SMILES for methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate is CS/C(N)=N\c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1.
What is the InChIKey of methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate?
The InChIKey is HZHTUXHQJREQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-20-7-5-11(6-8-20)14-10-18-15-4-3-12(9-13(14)15)19-16(17)21-2/h3-5,9-10,18H,6-8H2,1-2H3,(H2,17,19).
What are the key properties of methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate?
methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate has a molecular weight of 300.43 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate is sourced from PubChem (CID 15951273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).