N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide

C17H18N2S2 — CID 22350489

IUPACN-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide
SMILESS=C(NC1CN2CCC1C2)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C17H18N2S2/c20-17(18-14-11-19-9-8-13(14)10-19)16-7-6-15(21-16)12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,18,20)
InChIKeyZZXQHSIJWFUIRP-UHFFFAOYSA-N
MW314.48 g/mol
LogP3.38
Rot. Bonds3

About N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide

N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide (PubChem CID 22350489) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide
PubChem CID22350489
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC NameN-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide
SMILESS=C(NC1CN2CCC1C2)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C17H18N2S2/c20-17(18-14-11-19-9-8-13(14)10-19)16-7-6-15(21-16)12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,18,20)
InChIKeyZZXQHSIJWFUIRP-UHFFFAOYSA-N
XLogP3.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.38
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-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide?
The IUPAC name of N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide (CID 22350489) is N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide?
The canonical SMILES for N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide is S=C(NC1CN2CCC1C2)c1ccc(-c2ccccc2)s1.
What is the InChIKey of N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide?
The InChIKey is ZZXQHSIJWFUIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S2/c20-17(18-14-11-19-9-8-13(14)10-19)16-7-6-15(21-16)12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,18,20).
What are the key properties of N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide?
N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide has a molecular weight of 314.48 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide is sourced from PubChem (CID 22350489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).