N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)adamantane-1-carboxamide

C14H18N2O2S2 — CID 1498720

IUPACN-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)adamantane-1-carboxamide
SMILESO=C1CSC(=S)N1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H18N2O2S2/c17-11-7-20-13(19)16(11)15-12(18)14-4-8-1-9(5-14)3-10(2-8)6-14/h8-10H,1-7H2,(H,15,18)
InChIKeyZIFOQLMUVLPGEM-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.09
Rot. Bonds2

About N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)adamantane-1-carboxamide

N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)adamantane-1-carboxamide (PubChem CID 1498720) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)adamantane-1-carboxamide
PubChem CID1498720
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC NameN-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)adamantane-1-carboxamide
SMILESO=C1CSC(=S)N1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H18N2O2S2/c17-11-7-20-13(19)16(11)15-12(18)14-4-8-1-9(5-14)3-10(2-8)6-14/h8-10H,1-7H2,(H,15,18)
InChIKeyZIFOQLMUVLPGEM-UHFFFAOYSA-N
XLogP2.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]adamantane-1-carboxamide
CID 23310261
N-[(1S,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide
CID 98119805
N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 124555566
N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide
CID 7791643
4-fluoro-N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
CID 1425237
N-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide
CID 98345048
N-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 124555593
N'-[2-(1-adamantyl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide
CID 9475103
N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126348139
N-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)adamantane-1-carboxamide
CID 6616573
N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126353905
N-(2,8-dimethyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)adamantane-1-carboxamide
CID 71459785

Frequently Asked Questions

What is the IUPAC name of N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)adamantane-1-carboxamide?
The IUPAC name of N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)adamantane-1-carboxamide (CID 1498720) is N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)adamantane-1-carboxamide is O=C1CSC(=S)N1NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)adamantane-1-carboxamide?
The InChIKey is ZIFOQLMUVLPGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c17-11-7-20-13(19)16(11)15-12(18)14-4-8-1-9(5-14)3-10(2-8)6-14/h8-10H,1-7H2,(H,15,18).
What are the key properties of N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)adamantane-1-carboxamide?
N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)adamantane-1-carboxamide has a molecular weight of 310.44 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)adamantane-1-carboxamide is sourced from PubChem (CID 1498720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).