(1R,2R,4S,9S,17S)-4-(propylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione

C18H31N3S — CID 52947274

IUPAC(1R,2R,4S,9S,17S)-4-(propylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione
SMILESCCCN[C@@H]1CC(=S)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1
InChIInChI=1S/C18H31N3S/c1-2-7-19-14-10-16-15-6-4-9-20-8-3-5-13(18(15)20)12-21(16)17(22)11-14/h13-16,18-19H,2-12H2,1H3/t13-,14-,15+,16+,18-/m0/s1
InChIKeySXQICJLLTTTZCA-UJHHCITNSA-N
MW321.53 g/mol
LogP2.65
Rot. Bonds3

About (1R,2R,4S,9S,17S)-4-(propylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione

(1R,2R,4S,9S,17S)-4-(propylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione (PubChem CID 52947274) has the molecular formula C18H31N3S and a molecular weight of 321.53 g/mol. Its IUPAC name is (1R,2R,4S,9S,17S)-4-(propylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione.

Molecular Properties

Compound Name(1R,2R,4S,9S,17S)-4-(propylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione
PubChem CID52947274
Molecular FormulaC18H31N3S
Molecular Weight321.53 g/mol
Exact Mass321.22
IUPAC Name(1R,2R,4S,9S,17S)-4-(propylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione
SMILESCCCN[C@@H]1CC(=S)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1
InChIInChI=1S/C18H31N3S/c1-2-7-19-14-10-16-15-6-4-9-20-8-3-5-13(18(15)20)12-21(16)17(22)11-14/h13-16,18-19H,2-12H2,1H3/t13-,14-,15+,16+,18-/m0/s1
InChIKeySXQICJLLTTTZCA-UJHHCITNSA-N
XLogP2.65
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 52.65
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 (1R,2R,4S,9S,17S)-4-(propylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione?
The IUPAC name of (1R,2R,4S,9S,17S)-4-(propylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione (CID 52947274) is (1R,2R,4S,9S,17S)-4-(propylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione.
What is the SMILES notation for (1R,2R,4S,9S,17S)-4-(propylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione?
The canonical SMILES for (1R,2R,4S,9S,17S)-4-(propylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione is CCCN[C@@H]1CC(=S)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1.
What is the InChIKey of (1R,2R,4S,9S,17S)-4-(propylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione?
The InChIKey is SXQICJLLTTTZCA-UJHHCITNSA-N. The full InChI is InChI=1S/C18H31N3S/c1-2-7-19-14-10-16-15-6-4-9-20-8-3-5-13(18(15)20)12-21(16)17(22)11-14/h13-16,18-19H,2-12H2,1H3/t13-,14-,15+,16+,18-/m0/s1.
What are the key properties of (1R,2R,4S,9S,17S)-4-(propylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione?
(1R,2R,4S,9S,17S)-4-(propylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione has a molecular weight of 321.53 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,9S,17S)-4-(propylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione is sourced from PubChem (CID 52947274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).