2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide

C17H24N2S — CID 63683981

IUPAC2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccccc1C(N)=S)CC1CC2CCC1C2
InChIInChI=1S/C17H24N2S/c1-19(11-15-9-12-6-7-13(15)8-12)10-14-4-2-3-5-16(14)17(18)20/h2-5,12-13,15H,6-11H2,1H3,(H2,18,20)
InChIKeySIJPELQCHDLTSM-UHFFFAOYSA-N
MW288.46 g/mol
LogP3.19
Rot. Bonds5

About 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide

2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide (PubChem CID 63683981) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide
PubChem CID63683981
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccccc1C(N)=S)CC1CC2CCC1C2
InChIInChI=1S/C17H24N2S/c1-19(11-15-9-12-6-7-13(15)8-12)10-14-4-2-3-5-16(14)17(18)20/h2-5,12-13,15H,6-11H2,1H3,(H2,18,20)
InChIKeySIJPELQCHDLTSM-UHFFFAOYSA-N
XLogP3.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide (CID 63683981) is 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide is CN(Cc1ccccc1C(N)=S)CC1CC2CCC1C2.
What is the InChIKey of 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide?
The InChIKey is SIJPELQCHDLTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-19(11-15-9-12-6-7-13(15)8-12)10-14-4-2-3-5-16(14)17(18)20/h2-5,12-13,15H,6-11H2,1H3,(H2,18,20).
What are the key properties of 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide?
2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide has a molecular weight of 288.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 63683981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).