(5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazoline-2-thione

C14H21N3S — CID 70482503

IUPAC(5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazoline-2-thione
SMILESCCCN1CCC[C@@H]2Cc3[nH]c(=S)ncc3C[C@H]21
InChIInChI=1S/C14H21N3S/c1-2-5-17-6-3-4-10-7-12-11(8-13(10)17)9-15-14(18)16-12/h9-10,13H,2-8H2,1H3,(H,15,16,18)/t10-,13-/m1/s1
InChIKeyRFVZLTBMGTXXOQ-ZWNOBZJWSA-N
MW263.41 g/mol
LogP2.73
Rot. Bonds2

About (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazoline-2-thione

(5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazoline-2-thione (PubChem CID 70482503) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazoline-2-thione.

Molecular Properties

Compound Name(5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazoline-2-thione
PubChem CID70482503
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name(5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazoline-2-thione
SMILESCCCN1CCC[C@@H]2Cc3[nH]c(=S)ncc3C[C@H]21
InChIInChI=1S/C14H21N3S/c1-2-5-17-6-3-4-10-7-12-11(8-13(10)17)9-15-14(18)16-12/h9-10,13H,2-8H2,1H3,(H,15,16,18)/t10-,13-/m1/s1
InChIKeyRFVZLTBMGTXXOQ-ZWNOBZJWSA-N
XLogP2.73
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazoline-2-thione?
The IUPAC name of (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazoline-2-thione (CID 70482503) is (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazoline-2-thione.
What is the SMILES notation for (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazoline-2-thione?
The canonical SMILES for (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazoline-2-thione is CCCN1CCC[C@@H]2Cc3[nH]c(=S)ncc3C[C@H]21.
What is the InChIKey of (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazoline-2-thione?
The InChIKey is RFVZLTBMGTXXOQ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H21N3S/c1-2-5-17-6-3-4-10-7-12-11(8-13(10)17)9-15-14(18)16-12/h9-10,13H,2-8H2,1H3,(H,15,16,18)/t10-,13-/m1/s1.
What are the key properties of (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazoline-2-thione?
(5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazoline-2-thione has a molecular weight of 263.41 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-6-propyl-1,5,5a,7,8,9,9a,10-octahydropyrido[2,3-g]quinazoline-2-thione is sourced from PubChem (CID 70482503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).