4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione

C14H14N4S — CID 117101634

IUPAC4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
SMILESS=c1nc(N2CCc3ccccc32)c2c([nH]1)CNC2
InChIInChI=1S/C14H14N4S/c19-14-16-11-8-15-7-10(11)13(17-14)18-6-5-9-3-1-2-4-12(9)18/h1-4,15H,5-8H2,(H,16,17,19)
InChIKeyNABVFWPRXJNQFT-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.44
Rot. Bonds1

About 4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione

4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione (PubChem CID 117101634) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
PubChem CID117101634
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
SMILESS=c1nc(N2CCc3ccccc32)c2c([nH]1)CNC2
InChIInChI=1S/C14H14N4S/c19-14-16-11-8-15-7-10(11)13(17-14)18-6-5-9-3-1-2-4-12(9)18/h1-4,15H,5-8H2,(H,16,17,19)
InChIKeyNABVFWPRXJNQFT-UHFFFAOYSA-N
XLogP2.44
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydroindol-1-yl)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-one
CID 117102431
2-chloro-4-(2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 117101759
2-(2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 138750468
3-(2,3-dihydroindol-1-yl)quinoxalin-2-amine
CID 102985180
5-amino-6-(2,3-dihydroindol-1-yl)pyridine-3-carboxylic acid
CID 81440035
2-(3,4-dihydro-2H-quinolin-1-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136965752
3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide
CID 80511988
2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
CID 136965872
4-chloro-2-(2,3-dihydroindol-1-yl)-1,3-thiazole-5-carboxylic acid
CID 80688286
2-(2,3-dihydroindol-1-yl)pyridine-3-carbothioamide
CID 24692134
2-chloro-4-(3,4-dihydro-2H-quinolin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 117102250
1-(3-methyl-2-pyridinyl)-2,3-dihydroindole
CID 143449251

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The IUPAC name of 4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione (CID 117101634) is 4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione is S=c1nc(N2CCc3ccccc32)c2c([nH]1)CNC2.
What is the InChIKey of 4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The InChIKey is NABVFWPRXJNQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c19-14-16-11-8-15-7-10(11)13(17-14)18-6-5-9-3-1-2-4-12(9)18/h1-4,15H,5-8H2,(H,16,17,19).
What are the key properties of 4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione has a molecular weight of 270.36 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 117101634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).