N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane

C20H27N3S — CID 143201268

IUPACN-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane
SMILESCC.Cc1nn(C(=S)NCc2ccccc2)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C18H21N3S.C2H6/c1-11-15-14(9-13-16(15)18(13,2)3)21(20-11)17(22)19-10-12-7-5-4-6-8-12;1-2/h4-8,13,16H,9-10H2,1-3H3,(H,19,22);1-2H3
InChIKeyJJKCAWBUTPMYHJ-UHFFFAOYSA-N
MW341.52 g/mol
LogP4.44
Rot. Bonds2

About N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane

N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane (PubChem CID 143201268) has the molecular formula C20H27N3S and a molecular weight of 341.52 g/mol. Its IUPAC name is N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane.

Molecular Properties

Compound NameN-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane
PubChem CID143201268
Molecular FormulaC20H27N3S
Molecular Weight341.52 g/mol
Exact Mass341.19
IUPAC NameN-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane
SMILESCC.Cc1nn(C(=S)NCc2ccccc2)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C18H21N3S.C2H6/c1-11-15-14(9-13-16(15)18(13,2)3)21(20-11)17(22)19-10-12-7-5-4-6-8-12;1-2/h4-8,13,16H,9-10H2,1-3H3,(H,19,22);1-2H3
InChIKeyJJKCAWBUTPMYHJ-UHFFFAOYSA-N
XLogP4.44
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.44
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 N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane?
The IUPAC name of N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane (CID 143201268) is N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane.
What is the SMILES notation for N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane?
The canonical SMILES for N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane is CC.Cc1nn(C(=S)NCc2ccccc2)c2c1C1C(C2)C1(C)C.
What is the InChIKey of N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane?
The InChIKey is JJKCAWBUTPMYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S.C2H6/c1-11-15-14(9-13-16(15)18(13,2)3)21(20-11)17(22)19-10-12-7-5-4-6-8-12;1-2/h4-8,13,16H,9-10H2,1-3H3,(H,19,22);1-2H3.
What are the key properties of N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane?
N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane has a molecular weight of 341.52 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide;ethane is sourced from PubChem (CID 143201268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).