N-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide

C17H18N2S2 — CID 15967029

IUPACN-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide
SMILESS=C(N[C@@H]1C[C@@H]2CC[C@@H]1N2)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C17H18N2S2/c20-17(19-14-10-12-6-7-13(14)18-12)16-9-8-15(21-16)11-4-2-1-3-5-11/h1-5,8-9,12-14,18H,6-7,10H2,(H,19,20)/t12-,13-,14+/m0/s1
InChIKeyMAKRSGVBMAOKJQ-MELADBBJSA-N
MW314.48 g/mol
LogP3.57
Rot. Bonds3

About N-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide

N-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide (PubChem CID 15967029) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is N-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide.

Molecular Properties

Compound NameN-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide
PubChem CID15967029
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC NameN-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide
SMILESS=C(N[C@@H]1C[C@@H]2CC[C@@H]1N2)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C17H18N2S2/c20-17(19-14-10-12-6-7-13(14)18-12)16-9-8-15(21-16)11-4-2-1-3-5-11/h1-5,8-9,12-14,18H,6-7,10H2,(H,19,20)/t12-,13-,14+/m0/s1
InChIKeyMAKRSGVBMAOKJQ-MELADBBJSA-N
XLogP3.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide
CID 10132120
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(4-carbamoylphenyl)thiophene-2-carboxamide
CID 18535096
N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-phenylthiophene-2-carbothioamide
CID 22350489
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(6-chloro-3-pyridinyl)thiophene-2-carboxamide
CID 18535453
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-methoxy-5-phenylthiophene-2-carboxamide
CID 70027855
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-phenylsulfanylthiophene-2-carboxamide
CID 18535408
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(5-chloro-1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 70025572
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(2-chloro-1,3-thiazol-5-yl)thiophene-2-carboxamide
CID 70027549
N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 18535502
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]thiophene-2-carboxamide
CID 18535379
5-phenylthiophene-2-carbothioate
CID 86737927
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide
CID 70027522

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide?
The IUPAC name of N-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide (CID 15967029) is N-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide.
What is the SMILES notation for N-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide?
The canonical SMILES for N-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide is S=C(N[C@@H]1C[C@@H]2CC[C@@H]1N2)c1ccc(-c2ccccc2)s1.
What is the InChIKey of N-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide?
The InChIKey is MAKRSGVBMAOKJQ-MELADBBJSA-N. The full InChI is InChI=1S/C17H18N2S2/c20-17(19-14-10-12-6-7-13(14)18-12)16-9-8-15(21-16)11-4-2-1-3-5-11/h1-5,8-9,12-14,18H,6-7,10H2,(H,19,20)/t12-,13-,14+/m0/s1.
What are the key properties of N-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide?
N-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide has a molecular weight of 314.48 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-5-phenylthiophene-2-carbothioamide is sourced from PubChem (CID 15967029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).