(4-tert-butylphenyl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane

C16H24N2OS — CID 58178704

IUPAC(4-tert-butylphenyl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane
SMILESC=S(=O)(c1ccc(C(C)(C)C)cc1)N1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C16H24N2OS/c1-16(2,3)12-5-7-15(8-6-12)20(4,19)18-11-13-9-14(18)10-17-13/h5-8,13-14,17H,4,9-11H2,1-3H3/t13-,14-,20?/m0/s1
InChIKeyFNLPECAXZGRDFW-JWDIZXQDSA-N
MW292.45 g/mol
LogP2.02
Rot. Bonds2

About (4-tert-butylphenyl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane

(4-tert-butylphenyl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane (PubChem CID 58178704) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane
PubChem CID58178704
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name(4-tert-butylphenyl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane
SMILESC=S(=O)(c1ccc(C(C)(C)C)cc1)N1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C16H24N2OS/c1-16(2,3)12-5-7-15(8-6-12)20(4,19)18-11-13-9-14(18)10-17-13/h5-8,13-14,17H,4,9-11H2,1-3H3/t13-,14-,20?/m0/s1
InChIKeyFNLPECAXZGRDFW-JWDIZXQDSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.02
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

[(1S,4S)-5-(2-bicyclo[2.2.1]heptanyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfane
CID 58178703
(1R,4R)-2-naphthalen-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 58845145
(1R,5S)-8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 46880557
N-[(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfanyl]-N-methylmethanamine
CID 157325507
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
CID 126825870
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58178705
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide
CID 167345359
1-tert-butyl-4-cyclopropylsulfonylbenzene
CID 117031985
8-(4-tert-butylphenyl)sulfonyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 25192695

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane?
The IUPAC name of (4-tert-butylphenyl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane (CID 58178704) is (4-tert-butylphenyl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for (4-tert-butylphenyl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane?
The canonical SMILES for (4-tert-butylphenyl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane is C=S(=O)(c1ccc(C(C)(C)C)cc1)N1C[C@@H]2C[C@H]1CN2.
What is the InChIKey of (4-tert-butylphenyl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane?
The InChIKey is FNLPECAXZGRDFW-JWDIZXQDSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-16(2,3)12-5-7-15(8-6-12)20(4,19)18-11-13-9-14(18)10-17-13/h5-8,13-14,17H,4,9-11H2,1-3H3/t13-,14-,20?/m0/s1.
What are the key properties of (4-tert-butylphenyl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane?
(4-tert-butylphenyl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane has a molecular weight of 292.45 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 58178704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).