N-pyridin-3-yl-2,3-dihydroindole-1-carbothioamide

C14H13N3S — CID 715759

IUPACN-pyridin-3-yl-2,3-dihydroindole-1-carbothioamide
SMILESS=C(Nc1cccnc1)N1CCc2ccccc21
InChIInChI=1S/C14H13N3S/c18-14(16-12-5-3-8-15-10-12)17-9-7-11-4-1-2-6-13(11)17/h1-6,8,10H,7,9H2,(H,16,18)
InChIKeyKTEJXQZOPSYVJS-UHFFFAOYSA-N
MW255.35 g/mol
LogP2.84
Rot. Bonds1

About N-pyridin-3-yl-2,3-dihydroindole-1-carbothioamide

N-pyridin-3-yl-2,3-dihydroindole-1-carbothioamide (PubChem CID 715759) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is N-pyridin-3-yl-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound NameN-pyridin-3-yl-2,3-dihydroindole-1-carbothioamide
PubChem CID715759
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC NameN-pyridin-3-yl-2,3-dihydroindole-1-carbothioamide
SMILESS=C(Nc1cccnc1)N1CCc2ccccc21
InChIInChI=1S/C14H13N3S/c18-14(16-12-5-3-8-15-10-12)17-9-7-11-4-1-2-6-13(11)17/h1-6,8,10H,7,9H2,(H,16,18)
InChIKeyKTEJXQZOPSYVJS-UHFFFAOYSA-N
XLogP2.84
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-pyridin-3-yl-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of N-pyridin-3-yl-2,3-dihydroindole-1-carbothioamide (CID 715759) is N-pyridin-3-yl-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for N-pyridin-3-yl-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for N-pyridin-3-yl-2,3-dihydroindole-1-carbothioamide is S=C(Nc1cccnc1)N1CCc2ccccc21.
What is the InChIKey of N-pyridin-3-yl-2,3-dihydroindole-1-carbothioamide?
The InChIKey is KTEJXQZOPSYVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c18-14(16-12-5-3-8-15-10-12)17-9-7-11-4-1-2-6-13(11)17/h1-6,8,10H,7,9H2,(H,16,18).
What are the key properties of N-pyridin-3-yl-2,3-dihydroindole-1-carbothioamide?
N-pyridin-3-yl-2,3-dihydroindole-1-carbothioamide has a molecular weight of 255.35 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 715759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).