4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane

C27H57N3O4S3 — CID 177172487

IUPAC4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane
SMILESCC.CC(C)C.CCSC(=S)SC(C)(C#N)CCC(=O)NC(C)NCOC(C)C.COC(C)(C)CCO
InChIInChI=1S/C15H27N3O2S3.C6H14O2.C4H10.C2H6/c1-6-22-14(21)23-15(5,9-16)8-7-13(19)18-12(4)17-10-20-11(2)3;1-6(2,8-3)4-5-7;1-4(2)3;1-2/h11-12,17H,6-8,10H2,1-5H3,(H,18,19);7H,4-5H2,1-3H3;4H,1-3H3;1-2H3
InChIKeyNXALRBOWCVDTFK-UHFFFAOYSA-N
MW583.97 g/mol
LogP6.74
Rot. Bonds13

About 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane

4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane (PubChem CID 177172487) has the molecular formula C27H57N3O4S3 and a molecular weight of 583.97 g/mol. Its IUPAC name is 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane.

Molecular Properties

Compound Name4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane
PubChem CID177172487
Molecular FormulaC27H57N3O4S3
Molecular Weight583.97 g/mol
Exact Mass583.35
IUPAC Name4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane
SMILESCC.CC(C)C.CCSC(=S)SC(C)(C#N)CCC(=O)NC(C)NCOC(C)C.COC(C)(C)CCO
InChIInChI=1S/C15H27N3O2S3.C6H14O2.C4H10.C2H6/c1-6-22-14(21)23-15(5,9-16)8-7-13(19)18-12(4)17-10-20-11(2)3;1-6(2,8-3)4-5-7;1-4(2)3;1-2/h11-12,17H,6-8,10H2,1-5H3,(H,18,19);7H,4-5H2,1-3H3;4H,1-3H3;1-2H3
InChIKeyNXALRBOWCVDTFK-UHFFFAOYSA-N
XLogP6.74
TPSA103.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.97
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane?
The IUPAC name of 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane (CID 177172487) is 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane.
What is the SMILES notation for 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane?
The canonical SMILES for 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane is CC.CC(C)C.CCSC(=S)SC(C)(C#N)CCC(=O)NC(C)NCOC(C)C.COC(C)(C)CCO.
What is the InChIKey of 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane?
The InChIKey is NXALRBOWCVDTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S3.C6H14O2.C4H10.C2H6/c1-6-22-14(21)23-15(5,9-16)8-7-13(19)18-12(4)17-10-20-11(2)3;1-6(2,8-3)4-5-7;1-4(2)3;1-2/h11-12,17H,6-8,10H2,1-5H3,(H,18,19);7H,4-5H2,1-3H3;4H,1-3H3;1-2H3.
What are the key properties of 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane?
4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane has a molecular weight of 583.97 g/mol, XLogP of 6.74, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane is sourced from PubChem (CID 177172487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).