2-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide

C19H31N3O3S — CID 8900977

IUPAC2-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSCC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H31N3O3S/c1-3-22(4-2)17(24)12-26-11-16(23)20-21-18(25)19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15H,3-12H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyBYWJJNNLSDSFAC-UHFFFAOYSA-N
MW381.54 g/mol
LogP1.95
Rot. Bonds7

About 2-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide

2-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide (PubChem CID 8900977) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is 2-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide
PubChem CID8900977
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Name2-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSCC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H31N3O3S/c1-3-22(4-2)17(24)12-26-11-16(23)20-21-18(25)19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15H,3-12H2,1-2H3,(H,20,23)(H,21,25)
InChIKeyBYWJJNNLSDSFAC-UHFFFAOYSA-N
XLogP1.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide (CID 8900977) is 2-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSCC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide?
The InChIKey is BYWJJNNLSDSFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-3-22(4-2)17(24)12-26-11-16(23)20-21-18(25)19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15H,3-12H2,1-2H3,(H,20,23)(H,21,25).
What are the key properties of 2-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide?
2-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide has a molecular weight of 381.54 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 8900977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).