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

C12H17N3S — CID 124536369

IUPAC(2S,4S)-N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
SMILESCNC(=S)n1nc(C)c2c1C[C@H]1[C@H]2C1(C)C
InChIInChI=1S/C12H17N3S/c1-6-9-8(15(14-6)11(16)13-4)5-7-10(9)12(7,2)3/h7,10H,5H2,1-4H3,(H,13,16)/t7-,10+/m0/s1
InChIKeyRSYMBSXVFBPIDF-OIBJUYFYSA-N
MW235.36 g/mol
LogP1.84
Rot. Bonds

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

(2S,4S)-N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide (PubChem CID 124536369) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is (2S,4S)-N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide.

Molecular Properties

Compound Name(2S,4S)-N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
PubChem CID124536369
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name(2S,4S)-N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
SMILESCNC(=S)n1nc(C)c2c1C[C@H]1[C@H]2C1(C)C
InChIInChI=1S/C12H17N3S/c1-6-9-8(15(14-6)11(16)13-4)5-7-10(9)12(7,2)3/h7,10H,5H2,1-4H3,(H,13,16)/t7-,10+/m0/s1
InChIKeyRSYMBSXVFBPIDF-OIBJUYFYSA-N
XLogP1.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4S)-N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide 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 (2S,4S)-N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide?
The IUPAC name of (2S,4S)-N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide (CID 124536369) is (2S,4S)-N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide.
What is the SMILES notation for (2S,4S)-N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide?
The canonical SMILES for (2S,4S)-N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide is CNC(=S)n1nc(C)c2c1C[C@H]1[C@H]2C1(C)C.
What is the InChIKey of (2S,4S)-N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide?
The InChIKey is RSYMBSXVFBPIDF-OIBJUYFYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-6-9-8(15(14-6)11(16)13-4)5-7-10(9)12(7,2)3/h7,10H,5H2,1-4H3,(H,13,16)/t7-,10+/m0/s1.
What are the key properties of (2S,4S)-N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide?
(2S,4S)-N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide has a molecular weight of 235.36 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N,3,3,9-tetramethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide is sourced from PubChem (CID 124536369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).