N-(1-adamantyl)-2-butylsulfanylpropanamide

C17H29NOS — CID 112781248

IUPACN-(1-adamantyl)-2-butylsulfanylpropanamide
SMILESCCCCSC(C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29NOS/c1-3-4-5-20-12(2)16(19)18-17-9-13-6-14(10-17)8-15(7-13)11-17/h12-15H,3-11H2,1-2H3,(H,18,19)
InChIKeyJWXLXGUGJBHUMP-UHFFFAOYSA-N
MW295.49 g/mol
LogP3.99
Rot. Bonds6

About N-(1-adamantyl)-2-butylsulfanylpropanamide

N-(1-adamantyl)-2-butylsulfanylpropanamide (PubChem CID 112781248) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is N-(1-adamantyl)-2-butylsulfanylpropanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-butylsulfanylpropanamide
PubChem CID112781248
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC NameN-(1-adamantyl)-2-butylsulfanylpropanamide
SMILESCCCCSC(C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29NOS/c1-3-4-5-20-12(2)16(19)18-17-9-13-6-14(10-17)8-15(7-13)11-17/h12-15H,3-11H2,1-2H3,(H,18,19)
InChIKeyJWXLXGUGJBHUMP-UHFFFAOYSA-N
XLogP3.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-Adamantylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 3265626
Acetamide, 2-mercapto-N-(1-adamantyl)-
CID 584968
S-ethyl 1-adamantylthiocarbamate
CID 2842873
N-(1-adamantyl)(1-adamantylthio)acetamide
CID 15505370
N-(1-adamantyl)-2-butylsulfanylacetamide
CID 3354791
[2-(1-Adamantylamino)-2-oxoethyl]-dimethylsulfanium
CID 23535009
S-[3-(1-adamantylamino)-3-oxopropyl] ethanethioate
CID 54507395
N-(1-adamantyl)-3-sulfanylpropanamide
CID 56996748
N-(1-adamantyl)-3-methyl-3-sulfanylbutanamide
CID 163781735
2-N,5-N-bis(1-adamantyl)thiolane-2,5-dicarboxamide
CID 172113239
N-[3,5-bis(3-propylsulfanylpropanoylamino)-1-adamantyl]-3-propylsulfanylpropanamide
CID 176584947
N-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide
CID 176584956

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-butylsulfanylpropanamide?
The IUPAC name of N-(1-adamantyl)-2-butylsulfanylpropanamide (CID 112781248) is N-(1-adamantyl)-2-butylsulfanylpropanamide.
What is the SMILES notation for N-(1-adamantyl)-2-butylsulfanylpropanamide?
The canonical SMILES for N-(1-adamantyl)-2-butylsulfanylpropanamide is CCCCSC(C)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-butylsulfanylpropanamide?
The InChIKey is JWXLXGUGJBHUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-3-4-5-20-12(2)16(19)18-17-9-13-6-14(10-17)8-15(7-13)11-17/h12-15H,3-11H2,1-2H3,(H,18,19).
What are the key properties of N-(1-adamantyl)-2-butylsulfanylpropanamide?
N-(1-adamantyl)-2-butylsulfanylpropanamide has a molecular weight of 295.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-butylsulfanylpropanamide is sourced from PubChem (CID 112781248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).