1-(1-adamantylsulfonyl)-N,N-dibenzylmethanethioamide

C25H29NO2S2 — CID 134917345

IUPAC1-(1-adamantylsulfonyl)-N,N-dibenzylmethanethioamide
SMILESO=S(=O)(C(=S)N(Cc1ccccc1)Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29NO2S2/c27-30(28,25-14-21-11-22(15-25)13-23(12-21)16-25)24(29)26(17-19-7-3-1-4-8-19)18-20-9-5-2-6-10-20/h1-10,21-23H,11-18H2
InChIKeyASHWQSUJUZMEMP-UHFFFAOYSA-N
MW439.65 g/mol
LogP5.36
Rot. Bonds5

About 1-(1-adamantylsulfonyl)-N,N-dibenzylmethanethioamide

1-(1-adamantylsulfonyl)-N,N-dibenzylmethanethioamide (PubChem CID 134917345) has the molecular formula C25H29NO2S2 and a molecular weight of 439.65 g/mol. Its IUPAC name is 1-(1-adamantylsulfonyl)-N,N-dibenzylmethanethioamide.

Molecular Properties

Compound Name1-(1-adamantylsulfonyl)-N,N-dibenzylmethanethioamide
PubChem CID134917345
Molecular FormulaC25H29NO2S2
Molecular Weight439.65 g/mol
Exact Mass439.16
IUPAC Name1-(1-adamantylsulfonyl)-N,N-dibenzylmethanethioamide
SMILESO=S(=O)(C(=S)N(Cc1ccccc1)Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29NO2S2/c27-30(28,25-14-21-11-22(15-25)13-23(12-21)16-25)24(29)26(17-19-7-3-1-4-8-19)18-20-9-5-2-6-10-20/h1-10,21-23H,11-18H2
InChIKeyASHWQSUJUZMEMP-UHFFFAOYSA-N
XLogP5.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-adamantyl)-1-benzyl-1-ethylurea
CID 108896014
3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid
CID 57474992
2-amino-N,N-dibenzylbicyclo[2.1.1]hexane-1-carboxamide
CID 175955311
N,N-dibenzyl-2-cyclopentylacetamide
CID 112760283
N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 78798058
bis(N,N-dibenzylcarbamodithioate);zinc
CID 4641127
1,1-dibenzylthiourea
CID 3517261
tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)
CID 164580455
N-[1-(1-adamantyl)ethyl]-N'-benzyl-N'-ethyloxamide
CID 108509082
N'-benzyladamantane-1-carboximidamide
CID 18373602
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190949
N-(1-adamantyl)-2-[benzyl(methyl)amino]acetamide
CID 3556406

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylsulfonyl)-N,N-dibenzylmethanethioamide?
The IUPAC name of 1-(1-adamantylsulfonyl)-N,N-dibenzylmethanethioamide (CID 134917345) is 1-(1-adamantylsulfonyl)-N,N-dibenzylmethanethioamide.
What is the SMILES notation for 1-(1-adamantylsulfonyl)-N,N-dibenzylmethanethioamide?
The canonical SMILES for 1-(1-adamantylsulfonyl)-N,N-dibenzylmethanethioamide is O=S(=O)(C(=S)N(Cc1ccccc1)Cc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylsulfonyl)-N,N-dibenzylmethanethioamide?
The InChIKey is ASHWQSUJUZMEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2S2/c27-30(28,25-14-21-11-22(15-25)13-23(12-21)16-25)24(29)26(17-19-7-3-1-4-8-19)18-20-9-5-2-6-10-20/h1-10,21-23H,11-18H2.
What are the key properties of 1-(1-adamantylsulfonyl)-N,N-dibenzylmethanethioamide?
1-(1-adamantylsulfonyl)-N,N-dibenzylmethanethioamide has a molecular weight of 439.65 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylsulfonyl)-N,N-dibenzylmethanethioamide is sourced from PubChem (CID 134917345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).