N,2-bis(1-adamantyl)-2-oxoethanethioamide

C22H31NOS — CID 101478286

IUPACN,2-bis(1-adamantyl)-2-oxoethanethioamide
SMILESO=C(C(=S)NC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31NOS/c24-19(21-7-13-1-14(8-21)3-15(2-13)9-21)20(25)23-22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12H2,(H,23,25)
InChIKeyNEFLVYNTNJIRIO-UHFFFAOYSA-N
MW357.56 g/mol
LogP4.66
Rot. Bonds3

About N,2-bis(1-adamantyl)-2-oxoethanethioamide

N,2-bis(1-adamantyl)-2-oxoethanethioamide (PubChem CID 101478286) has the molecular formula C22H31NOS and a molecular weight of 357.56 g/mol. Its IUPAC name is N,2-bis(1-adamantyl)-2-oxoethanethioamide.

Molecular Properties

Compound NameN,2-bis(1-adamantyl)-2-oxoethanethioamide
PubChem CID101478286
Molecular FormulaC22H31NOS
Molecular Weight357.56 g/mol
Exact Mass357.21
IUPAC NameN,2-bis(1-adamantyl)-2-oxoethanethioamide
SMILESO=C(C(=S)NC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31NOS/c24-19(21-7-13-1-14(8-21)3-15(2-13)9-21)20(25)23-22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12H2,(H,23,25)
InChIKeyNEFLVYNTNJIRIO-UHFFFAOYSA-N
XLogP4.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 54.66
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

1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide
CID 171722423
1-adamantylcarbamodithioic acid
CID 71677626
sodium N-(1-adamantyl)carbamodithioate
CID 71677625
1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide
CID 171722498
1-(1-adamantyl)-3-(2-amino-2-sulfanylideneethyl)urea
CID 61127673
(5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide
CID 7732542
N,2-bis(1-adamantyl)acetamide
CID 3906383
1-(1-adamantyl)-3-cyclopropylurea
CID 3128946
1-(1-adamantyl)-2-(1-adamantylamino)ethanone
CID 3292373
1-(1-adamantyl)-2-methylprop-2-en-1-one
CID 67607526
1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
CID 127068002
N-(1-adamantyl)-2-cyclohexylacetamide
CID 23739251

Frequently Asked Questions

What is the IUPAC name of N,2-bis(1-adamantyl)-2-oxoethanethioamide?
The IUPAC name of N,2-bis(1-adamantyl)-2-oxoethanethioamide (CID 101478286) is N,2-bis(1-adamantyl)-2-oxoethanethioamide.
What is the SMILES notation for N,2-bis(1-adamantyl)-2-oxoethanethioamide?
The canonical SMILES for N,2-bis(1-adamantyl)-2-oxoethanethioamide is O=C(C(=S)NC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N,2-bis(1-adamantyl)-2-oxoethanethioamide?
The InChIKey is NEFLVYNTNJIRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NOS/c24-19(21-7-13-1-14(8-21)3-15(2-13)9-21)20(25)23-22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12H2,(H,23,25).
What are the key properties of N,2-bis(1-adamantyl)-2-oxoethanethioamide?
N,2-bis(1-adamantyl)-2-oxoethanethioamide has a molecular weight of 357.56 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-bis(1-adamantyl)-2-oxoethanethioamide is sourced from PubChem (CID 101478286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).