tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate

C14H25N3O2S — CID 142274791

IUPACtert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=S)CC#N
InChIInChI=1S/C14H25N3O2S/c1-14(2,3)19-13(18)17-11-7-5-4-6-10-16-12(20)8-9-15/h4-8,10-11H2,1-3H3,(H,16,20)(H,17,18)
InChIKeyFKSBBBZRZFSVQB-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.90
Rot. Bonds8

About tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate

tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate (PubChem CID 142274791) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate
PubChem CID142274791
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Nametert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=S)CC#N
InChIInChI=1S/C14H25N3O2S/c1-14(2,3)19-13(18)17-11-7-5-4-6-10-16-12(20)8-9-15/h4-8,10-11H2,1-3H3,(H,16,20)(H,17,18)
InChIKeyFKSBBBZRZFSVQB-UHFFFAOYSA-N
XLogP2.90
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
tert-butyl N-[4-[(2-cyanoacetyl)amino]pentyl]carbamate
CID 126816987
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate
CID 59987226
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylazanium
CID 7019265
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate
CID 10787851
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]azanide
CID 54708081

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate (CID 142274791) is tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNC(=S)CC#N.
What is the InChIKey of tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate?
The InChIKey is FKSBBBZRZFSVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-14(2,3)19-13(18)17-11-7-5-4-6-10-16-12(20)8-9-15/h4-8,10-11H2,1-3H3,(H,16,20)(H,17,18).
What are the key properties of tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate?
tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate has a molecular weight of 299.44 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate is sourced from PubChem (CID 142274791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).