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

C16H27N3S — CID 46212726

IUPAC(2R)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione
SMILESCNC1CC(=S)N2CC3CCCN4CCCC(C34)[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?/m1/s1
InChIKeyFBGUEFOJHHACIV-MHCOZEDOSA-N
MW293.48 g/mol
LogP1.87
Rot. Bonds1

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

(2R)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione (PubChem CID 46212726) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is (2R)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione.

Molecular Properties

Compound Name(2R)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione
PubChem CID46212726
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name(2R)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione
SMILESCNC1CC(=S)N2CC3CCCN4CCCC(C34)[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?/m1/s1
InChIKeyFBGUEFOJHHACIV-MHCOZEDOSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione?
The IUPAC name of (2R)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione (CID 46212726) is (2R)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione.
What is the SMILES notation for (2R)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione?
The canonical SMILES for (2R)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione is CNC1CC(=S)N2CC3CCCN4CCCC(C34)[C@H]2C1.
What is the InChIKey of (2R)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione?
The InChIKey is FBGUEFOJHHACIV-MHCOZEDOSA-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?/m1/s1.
What are the key properties of (2R)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione?
(2R)-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 (2R)-4-(methylamino)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecane-6-thione is sourced from PubChem (CID 46212726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).