N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide

C16H22N2OS2 — CID 98289115

IUPACN-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=S)NC(=O)c2cccs2)C1
InChIInChI=1S/C16H22N2OS2/c1-15(2)7-11-8-16(3,9-15)10-18(11)14(20)17-13(19)12-5-4-6-21-12/h4-6,11H,7-10H2,1-3H3,(H,17,19,20)/t11-,16+/m0/s1
InChIKeyBAKRRDMZWNVQMH-MEDUHNTESA-N
MW322.50 g/mol
LogP3.66
Rot. Bonds1

About N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide

N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide (PubChem CID 98289115) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide
PubChem CID98289115
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC NameN-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=S)NC(=O)c2cccs2)C1
InChIInChI=1S/C16H22N2OS2/c1-15(2)7-11-8-16(3,9-15)10-18(11)14(20)17-13(19)12-5-4-6-21-12/h4-6,11H,7-10H2,1-3H3,(H,17,19,20)/t11-,16+/m0/s1
InChIKeyBAKRRDMZWNVQMH-MEDUHNTESA-N
XLogP3.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-1,3,3-trimethyl-N-(thiophen-2-ylmethyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 2401168
(1S,5S)-N-(2,6-dimethylphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 7733576
(1R,5S)-N-(2-chlorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 2385774
(1S,5R)-N-(2-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 7962412
N-(2-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide
CID 5201242
(1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 98089225
1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 43834013
N-[2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]acetamide
CID 796337
1,3,3-trimethyl-N,N-diphenyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 5130823
(1R,5R)-1,3,3-trimethyl-N-(2-methylprop-2-enyl)-6-azabicyclo[3.2.1]octane-6-carbothioamide
CID 98157710
2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3154303
N-(furan-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108868530

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide (CID 98289115) is N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide is CC1(C)C[C@H]2C[C@@](C)(CN2C(=S)NC(=O)c2cccs2)C1.
What is the InChIKey of N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide?
The InChIKey is BAKRRDMZWNVQMH-MEDUHNTESA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-15(2)7-11-8-16(3,9-15)10-18(11)14(20)17-13(19)12-5-4-6-21-12/h4-6,11H,7-10H2,1-3H3,(H,17,19,20)/t11-,16+/m0/s1.
What are the key properties of N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide?
N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide has a molecular weight of 322.50 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 98289115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).