1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea

C19H17N3S — CID 75479835

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea
SMILESS=C(Nc1ccc2c(c1)CCC2)Nc1cccc2cccnc12
InChIInChI=1S/C19H17N3S/c23-19(21-16-10-9-13-4-1-6-15(13)12-16)22-17-8-2-5-14-7-3-11-20-18(14)17/h2-3,5,7-12H,1,4,6H2,(H2,21,22,23)
InChIKeyBYQFAEHFVMHDCG-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.53
Rot. Bonds2

About 1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea

1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea (PubChem CID 75479835) has the molecular formula C19H17N3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea
PubChem CID75479835
Molecular FormulaC19H17N3S
Molecular Weight319.43 g/mol
Exact Mass319.11
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea
SMILESS=C(Nc1ccc2c(c1)CCC2)Nc1cccc2cccnc12
InChIInChI=1S/C19H17N3S/c23-19(21-16-10-9-13-4-1-6-15(13)12-16)22-17-8-2-5-14-7-3-11-20-18(14)17/h2-3,5,7-12H,1,4,6H2,(H2,21,22,23)
InChIKeyBYQFAEHFVMHDCG-UHFFFAOYSA-N
XLogP4.53
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.53
H-Bond Donors ≤ 52
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 1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea (CID 75479835) is 1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea is S=C(Nc1ccc2c(c1)CCC2)Nc1cccc2cccnc12.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea?
The InChIKey is BYQFAEHFVMHDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3S/c23-19(21-16-10-9-13-4-1-6-15(13)12-16)22-17-8-2-5-14-7-3-11-20-18(14)17/h2-3,5,7-12H,1,4,6H2,(H2,21,22,23).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea?
1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea has a molecular weight of 319.43 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea is sourced from PubChem (CID 75479835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).