N-[1-(1-adamantyl)ethyl]-3-amino-3-sulfanylidenepropanamide

C15H24N2OS — CID 43120419

IUPACN-[1-(1-adamantyl)ethyl]-3-amino-3-sulfanylidenepropanamide
SMILESCC(NC(=O)CC(N)=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24N2OS/c1-9(17-14(18)5-13(16)19)15-6-10-2-11(7-15)4-12(3-10)8-15/h9-12H,2-8H2,1H3,(H2,16,19)(H,17,18)
InChIKeyLQXIEQNLNRQOEY-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.38
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-3-amino-3-sulfanylidenepropanamide

N-[1-(1-adamantyl)ethyl]-3-amino-3-sulfanylidenepropanamide (PubChem CID 43120419) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-amino-3-sulfanylidenepropanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-amino-3-sulfanylidenepropanamide
PubChem CID43120419
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-amino-3-sulfanylidenepropanamide
SMILESCC(NC(=O)CC(N)=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24N2OS/c1-9(17-14(18)5-13(16)19)15-6-10-2-11(7-15)4-12(3-10)8-15/h9-12H,2-8H2,1H3,(H2,16,19)(H,17,18)
InChIKeyLQXIEQNLNRQOEY-UHFFFAOYSA-N
XLogP2.38
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3-amino-3-sulfanylidenepropanamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3-amino-3-sulfanylidenepropanamide (CID 43120419) is N-[1-(1-adamantyl)ethyl]-3-amino-3-sulfanylidenepropanamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3-amino-3-sulfanylidenepropanamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-amino-3-sulfanylidenepropanamide is CC(NC(=O)CC(N)=S)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-amino-3-sulfanylidenepropanamide?
The InChIKey is LQXIEQNLNRQOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-9(17-14(18)5-13(16)19)15-6-10-2-11(7-15)4-12(3-10)8-15/h9-12H,2-8H2,1H3,(H2,16,19)(H,17,18).
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-amino-3-sulfanylidenepropanamide?
N-[1-(1-adamantyl)ethyl]-3-amino-3-sulfanylidenepropanamide has a molecular weight of 280.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3-amino-3-sulfanylidenepropanamide is sourced from PubChem (CID 43120419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).