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

C16H27N3S — CID 52946007

IUPAC(1R,2R,4S,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione
SMILESCN[C@@H]1CC(=S)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1
InChIInChI=1S/C16H27N3S/c1-17-12-8-14-13-5-3-7-18-6-2-4-11(16(13)18)10-19(14)15(20)9-12/h11-14,16-17H,2-10H2,1H3/t11-,12-,13+,14+,16-/m0/s1
InChIKeyFBGUEFOJHHACIV-JAAXMTQOSA-N
MW293.48 g/mol
LogP1.87
Rot. Bonds1

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

(1R,2R,4S,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione (PubChem CID 52946007) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is (1R,2R,4S,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione.

Molecular Properties

Compound Name(1R,2R,4S,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione
PubChem CID52946007
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name(1R,2R,4S,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione
SMILESCN[C@@H]1CC(=S)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1
InChIInChI=1S/C16H27N3S/c1-17-12-8-14-13-5-3-7-18-6-2-4-11(16(13)18)10-19(14)15(20)9-12/h11-14,16-17H,2-10H2,1H3/t11-,12-,13+,14+,16-/m0/s1
InChIKeyFBGUEFOJHHACIV-JAAXMTQOSA-N
XLogP1.87
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione?
The IUPAC name of (1R,2R,4S,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione (CID 52946007) is (1R,2R,4S,9S,17S)-4-(methylamino)-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-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione?
The canonical SMILES for (1R,2R,4S,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione is CN[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-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione?
The InChIKey is FBGUEFOJHHACIV-JAAXMTQOSA-N. The full InChI is InChI=1S/C16H27N3S/c1-17-12-8-14-13-5-3-7-18-6-2-4-11(16(13)18)10-19(14)15(20)9-12/h11-14,16-17H,2-10H2,1H3/t11-,12-,13+,14+,16-/m0/s1.
What are the key properties of (1R,2R,4S,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione?
(1R,2R,4S,9S,17S)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione has a molecular weight of 293.48 g/mol, XLogP of 1.87, 1 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-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione is sourced from PubChem (CID 52946007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).