hexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate

C14H25N3O3S — CID 87993719

IUPAChexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate
SMILESCCCCCCOC(=O)NCC(SC)C(=O)NCCC#N
InChIInChI=1S/C14H25N3O3S/c1-3-4-5-6-10-20-14(19)17-11-12(21-2)13(18)16-9-7-8-15/h12H,3-7,9-11H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyCXXQIKRUAZQJIO-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.05
Rot. Bonds11

About hexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate

hexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate (PubChem CID 87993719) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is hexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate.

Molecular Properties

Compound Namehexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate
PubChem CID87993719
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Namehexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate
SMILESCCCCCCOC(=O)NCC(SC)C(=O)NCCC#N
InChIInChI=1S/C14H25N3O3S/c1-3-4-5-6-10-20-14(19)17-11-12(21-2)13(18)16-9-7-8-15/h12H,3-7,9-11H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyCXXQIKRUAZQJIO-UHFFFAOYSA-N
XLogP2.05
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;octyl N-octylcarbamate
CID 175531380
3-cyanopropyl nonyl carbonate
CID 155213062
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
octadecyl N-propylcarbamate
CID 175015942
2-cyanoethyl dodecyl carbonate
CID 155213216
octyl 2-methylsulfanylbutanoate
CID 121365642
tetradecyl N-(hydroxymethyl)carbamate
CID 71348472
12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate
CID 102402143
12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate
CID 102402136
henicosyl N-aminocarbamate
CID 174861039

Frequently Asked Questions

What is the IUPAC name of hexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate?
The IUPAC name of hexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate (CID 87993719) is hexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate.
What is the SMILES notation for hexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate?
The canonical SMILES for hexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate is CCCCCCOC(=O)NCC(SC)C(=O)NCCC#N.
What is the InChIKey of hexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate?
The InChIKey is CXXQIKRUAZQJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-3-4-5-6-10-20-14(19)17-11-12(21-2)13(18)16-9-7-8-15/h12H,3-7,9-11H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of hexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate?
hexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate has a molecular weight of 315.44 g/mol, XLogP of 2.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[3-(2-cyanoethylamino)-2-methylsulfanyl-3-oxopropyl]carbamate is sourced from PubChem (CID 87993719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).