6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide

C21H39N3O4S2 — CID 142135597

IUPAC6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide
SMILESCNC(=O)CC(C)(C)CCCS(=O)CCCS(=O)CCCC(C)(C)CC(=O)NC#N
InChIInChI=1S/C21H39N3O4S2/c1-20(2,15-18(25)23-5)9-6-11-29(27)13-8-14-30(28)12-7-10-21(3,4)16-19(26)24-17-22/h6-16H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyRICVATQLAVEIJA-UHFFFAOYSA-N
MW461.69 g/mol
LogP2.61
Rot. Bonds16

About 6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide

6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide (PubChem CID 142135597) has the molecular formula C21H39N3O4S2 and a molecular weight of 461.69 g/mol. Its IUPAC name is 6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide.

Molecular Properties

Compound Name6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide
PubChem CID142135597
Molecular FormulaC21H39N3O4S2
Molecular Weight461.69 g/mol
Exact Mass461.24
IUPAC Name6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide
SMILESCNC(=O)CC(C)(C)CCCS(=O)CCCS(=O)CCCC(C)(C)CC(=O)NC#N
InChIInChI=1S/C21H39N3O4S2/c1-20(2,15-18(25)23-5)9-6-11-29(27)13-8-14-30(28)12-7-10-21(3,4)16-19(26)24-17-22/h6-16H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyRICVATQLAVEIJA-UHFFFAOYSA-N
XLogP2.61
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.69
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dicyano-3,3,15,15-tetramethyl-7,11-dioxoheptadecanediamide
CID 20631225
N,N',3,3,6,6-hexamethyloctanediamide
CID 54555561
6-[2-[6-(cyanoamino)-3,3-dimethyl-6-oxohexyl]sulfinylethylsulfinyl]-4,4-dimethylhexanoic acid
CID 18752527
6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol
CID 18752634
5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid
CID 18752654
N,3,3,5,5-pentamethylhexanamide
CID 134573804
3-(4-cyano-4-methylpentyl)sulfinylpropanoic acid
CID 65254714
4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol
CID 10132076
N,8,8-trimethyldecanamide
CID 89097634
N-cyano-N',2,2,12,12-pentamethyltridecanediamide;formonitrile
CID 143079876
4-[2,2-dimethyl-3-(methylamino)propoxy]-N,3,3-trimethylbutanamide
CID 139306329
3-(5-cyano-5-methylhexyl)sulfinylpropanoic acid
CID 106713642

Frequently Asked Questions

What is the IUPAC name of 6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide?
The IUPAC name of 6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide (CID 142135597) is 6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide.
What is the SMILES notation for 6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide?
The canonical SMILES for 6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide is CNC(=O)CC(C)(C)CCCS(=O)CCCS(=O)CCCC(C)(C)CC(=O)NC#N.
What is the InChIKey of 6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide?
The InChIKey is RICVATQLAVEIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O4S2/c1-20(2,15-18(25)23-5)9-6-11-29(27)13-8-14-30(28)12-7-10-21(3,4)16-19(26)24-17-22/h6-16H2,1-5H3,(H,23,25)(H,24,26).
What are the key properties of 6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide?
6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide has a molecular weight of 461.69 g/mol, XLogP of 2.61, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide is sourced from PubChem (CID 142135597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).