(2R,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide

C13H19N3S — CID 124536437

IUPAC(2R,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
SMILESCCNC(=S)n1nc(C)c2c1C[C@@H]1[C@@H]2C1(C)C
InChIInChI=1S/C13H19N3S/c1-5-14-12(17)16-9-6-8-11(13(8,3)4)10(9)7(2)15-16/h8,11H,5-6H2,1-4H3,(H,14,17)/t8-,11+/m1/s1
InChIKeyFWWZFUCBOADTRX-KCJUWKMLSA-N
MW249.38 g/mol
LogP2.23
Rot. Bonds1

About (2R,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide

(2R,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide (PubChem CID 124536437) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is (2R,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide.

Molecular Properties

Compound Name(2R,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
PubChem CID124536437
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name(2R,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
SMILESCCNC(=S)n1nc(C)c2c1C[C@@H]1[C@@H]2C1(C)C
InChIInChI=1S/C13H19N3S/c1-5-14-12(17)16-9-6-8-11(13(8,3)4)10(9)7(2)15-16/h8,11H,5-6H2,1-4H3,(H,14,17)/t8-,11+/m1/s1
InChIKeyFWWZFUCBOADTRX-KCJUWKMLSA-N
XLogP2.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.23
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,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide?
The IUPAC name of (2R,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide (CID 124536437) is (2R,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide.
What is the SMILES notation for (2R,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide?
The canonical SMILES for (2R,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide is CCNC(=S)n1nc(C)c2c1C[C@@H]1[C@@H]2C1(C)C.
What is the InChIKey of (2R,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide?
The InChIKey is FWWZFUCBOADTRX-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H19N3S/c1-5-14-12(17)16-9-6-8-11(13(8,3)4)10(9)7(2)15-16/h8,11H,5-6H2,1-4H3,(H,14,17)/t8-,11+/m1/s1.
What are the key properties of (2R,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide?
(2R,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide has a molecular weight of 249.38 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-ethyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide is sourced from PubChem (CID 124536437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).