3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide

C14H18N2S — CID 54981209

IUPAC3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CC3CCC2C3)c1
InChIInChI=1S/C14H18N2S/c15-14(17)12-3-1-2-10(6-12)8-16-9-11-4-5-13(16)7-11/h1-3,6,11,13H,4-5,7-9H2,(H2,15,17)
InChIKeyKZBWYHOLGJCCOM-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.31
Rot. Bonds3

About 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide

3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide (PubChem CID 54981209) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide
PubChem CID54981209
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CN2CC3CCC2C3)c1
InChIInChI=1S/C14H18N2S/c15-14(17)12-3-1-2-10(6-12)8-16-9-11-4-5-13(16)7-11/h1-3,6,11,13H,4-5,7-9H2,(H2,15,17)
InChIKeyKZBWYHOLGJCCOM-UHFFFAOYSA-N
XLogP2.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 54980627
3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 62941703
3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 79174621
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)pyridine-2-carbothioamide
CID 55128508
N-[[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 62435294
3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
CID 116634853
3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 43185042
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79932866
1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
CID 24696058
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 64599126
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-azabicyclo[2.2.1]heptane
CID 138988946

Frequently Asked Questions

What is the IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide?
The IUPAC name of 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide (CID 54981209) is 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide.
What is the SMILES notation for 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide?
The canonical SMILES for 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide is NC(=S)c1cccc(CN2CC3CCC2C3)c1.
What is the InChIKey of 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide?
The InChIKey is KZBWYHOLGJCCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c15-14(17)12-3-1-2-10(6-12)8-16-9-11-4-5-13(16)7-11/h1-3,6,11,13H,4-5,7-9H2,(H2,15,17).
What are the key properties of 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide?
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide has a molecular weight of 246.38 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarbothioamide is sourced from PubChem (CID 54981209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).