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

C17H29N3S — CID 52944796

IUPAC(1R,2R,4S,9S,17S)-4-(ethylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione
SMILESCCN[C@@H]1CC(=S)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1
InChIInChI=1S/C17H29N3S/c1-2-18-13-9-15-14-6-4-8-19-7-3-5-12(17(14)19)11-20(15)16(21)10-13/h12-15,17-18H,2-11H2,1H3/t12-,13-,14+,15+,17-/m0/s1
InChIKeyQHTCNYVLFOMDAG-XGYYKPKNSA-N
MW307.51 g/mol
LogP2.26
Rot. Bonds2

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

(1R,2R,4S,9S,17S)-4-(ethylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione (PubChem CID 52944796) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is (1R,2R,4S,9S,17S)-4-(ethylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione.

Molecular Properties

Compound Name(1R,2R,4S,9S,17S)-4-(ethylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione
PubChem CID52944796
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC Name(1R,2R,4S,9S,17S)-4-(ethylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione
SMILESCCN[C@@H]1CC(=S)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1
InChIInChI=1S/C17H29N3S/c1-2-18-13-9-15-14-6-4-8-19-7-3-5-12(17(14)19)11-20(15)16(21)10-13/h12-15,17-18H,2-11H2,1H3/t12-,13-,14+,15+,17-/m0/s1
InChIKeyQHTCNYVLFOMDAG-XGYYKPKNSA-N
XLogP2.26
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 52.26
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-(ethylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione?
The IUPAC name of (1R,2R,4S,9S,17S)-4-(ethylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione (CID 52944796) is (1R,2R,4S,9S,17S)-4-(ethylamino)-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-(ethylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione?
The canonical SMILES for (1R,2R,4S,9S,17S)-4-(ethylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione is CCN[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-(ethylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione?
The InChIKey is QHTCNYVLFOMDAG-XGYYKPKNSA-N. The full InChI is InChI=1S/C17H29N3S/c1-2-18-13-9-15-14-6-4-8-19-7-3-5-12(17(14)19)11-20(15)16(21)10-13/h12-15,17-18H,2-11H2,1H3/t12-,13-,14+,15+,17-/m0/s1.
What are the key properties of (1R,2R,4S,9S,17S)-4-(ethylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione?
(1R,2R,4S,9S,17S)-4-(ethylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione has a molecular weight of 307.51 g/mol, XLogP of 2.26, 2 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-(ethylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione is sourced from PubChem (CID 52944796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).