N-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

C19H25NOS3 — CID 18196587

IUPACN-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESCSc1ccccc1NC(=O)C1CC2CCCC(C1)C21SCCS1
InChIInChI=1S/C19H25NOS3/c1-22-17-8-3-2-7-16(17)20-18(21)13-11-14-5-4-6-15(12-13)19(14)23-9-10-24-19/h2-3,7-8,13-15H,4-6,9-12H2,1H3,(H,20,21)
InChIKeyGCBLFIZNCCXUPC-UHFFFAOYSA-N
MW379.62 g/mol
LogP5.35
Rot. Bonds3

About N-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

N-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (PubChem CID 18196587) has the molecular formula C19H25NOS3 and a molecular weight of 379.62 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
PubChem CID18196587
Molecular FormulaC19H25NOS3
Molecular Weight379.62 g/mol
Exact Mass379.11
IUPAC NameN-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESCSc1ccccc1NC(=O)C1CC2CCCC(C1)C21SCCS1
InChIInChI=1S/C19H25NOS3/c1-22-17-8-3-2-7-16(17)20-18(21)13-11-14-5-4-6-15(12-13)19(14)23-9-10-24-19/h2-3,7-8,13-15H,4-6,9-12H2,1H3,(H,20,21)
InChIKeyGCBLFIZNCCXUPC-UHFFFAOYSA-N
XLogP5.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1'R,5'R)-N-(2,5-dimethylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 50985772
(1'R,5'S)-N-(2,4-dimethoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 8777633
methyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate
CID 56926313
(1'R,5'R)-N-(5-tert-butyl-2-methoxyphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 50938310
[4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 18805144
N-(2-methylsulfanylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119263530
(1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
CID 25438128
N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119674755
3-cyclopentyl-N-(2-methylsulfanylphenyl)propanamide
CID 112789217
N-(2-cyclopentylsulfanylphenyl)cyclobutanecarboxamide
CID 32562041
N-(2-ethylsulfanylphenyl)cyclopentanecarboxamide
CID 94624117
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 9062802

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The IUPAC name of N-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (CID 18196587) is N-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is CSc1ccccc1NC(=O)C1CC2CCCC(C1)C21SCCS1.
What is the InChIKey of N-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The InChIKey is GCBLFIZNCCXUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NOS3/c1-22-17-8-3-2-7-16(17)20-18(21)13-11-14-5-4-6-15(12-13)19(14)23-9-10-24-19/h2-3,7-8,13-15H,4-6,9-12H2,1H3,(H,20,21).
What are the key properties of N-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
N-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide has a molecular weight of 379.62 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is sourced from PubChem (CID 18196587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).