N-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide

C16H26N4O2S2 — CID 20633624

IUPACN-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide
SMILESCC(C)(CCSCCSCCC(C)(C)C(=O)NC#N)C(=O)NC#N
InChIInChI=1S/C16H26N4O2S2/c1-15(2,13(21)19-11-17)5-7-23-9-10-24-8-6-16(3,4)14(22)20-12-18/h5-10H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyDZOQRYFZMFYKQK-UHFFFAOYSA-N
MW370.54 g/mol
LogP2.48
Rot. Bonds11

About N-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide

N-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide (PubChem CID 20633624) has the molecular formula C16H26N4O2S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is N-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide
PubChem CID20633624
Molecular FormulaC16H26N4O2S2
Molecular Weight370.54 g/mol
Exact Mass370.15
IUPAC NameN-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide
SMILESCC(C)(CCSCCSCCC(C)(C)C(=O)NC#N)C(=O)NC#N
InChIInChI=1S/C16H26N4O2S2/c1-15(2,13(21)19-11-17)5-7-23-9-10-24-8-6-16(3,4)14(22)20-12-18/h5-10H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyDZOQRYFZMFYKQK-UHFFFAOYSA-N
XLogP2.48
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide?
The IUPAC name of N-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide (CID 20633624) is N-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide is CC(C)(CCSCCSCCC(C)(C)C(=O)NC#N)C(=O)NC#N.
What is the InChIKey of N-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide?
The InChIKey is DZOQRYFZMFYKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S2/c1-15(2,13(21)19-11-17)5-7-23-9-10-24-8-6-16(3,4)14(22)20-12-18/h5-10H2,1-4H3,(H,19,21)(H,20,22).
What are the key properties of N-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide?
N-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide has a molecular weight of 370.54 g/mol, XLogP of 2.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 20633624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).