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

C18H21N3S — CID 3799697

IUPACN-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
SMILESCc1nn(C(=S)NCc2ccccc2)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C18H21N3S/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/h4-8,13,16H,9-10H2,1-3H3,(H,19,22)
InChIKeyZQNSQMGDJWGYOI-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.41
Rot. Bonds2

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

N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide (PubChem CID 3799697) has the molecular formula C18H21N3S and a molecular weight of 311.45 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.

Molecular Properties

Compound NameN-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
PubChem CID3799697
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC NameN-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide
SMILESCc1nn(C(=S)NCc2ccccc2)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C18H21N3S/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/h4-8,13,16H,9-10H2,1-3H3,(H,19,22)
InChIKeyZQNSQMGDJWGYOI-UHFFFAOYSA-N
XLogP3.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.41
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?
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 (CID 3799697) is N-benzyl-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 N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide?
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 is 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?
The InChIKey is ZQNSQMGDJWGYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/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/h4-8,13,16H,9-10H2,1-3H3,(H,19,22).
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?
N-benzyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide has a molecular weight of 311.45 g/mol, XLogP of 3.41, 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 is sourced from PubChem (CID 3799697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).