heptyl N,N-bis(2-cyanoethyl)carbamodithioate

C14H23N3S2 — CID 5228200

IUPACheptyl N,N-bis(2-cyanoethyl)carbamodithioate
SMILESCCCCCCCSC(=S)N(CCC#N)CCC#N
InChIInChI=1S/C14H23N3S2/c1-2-3-4-5-6-13-19-14(18)17(11-7-9-15)12-8-10-16/h2-8,11-13H2,1H3
InChIKeyNWEBFKASFONGOX-UHFFFAOYSA-N
MW297.49 g/mol
LogP4.10
Rot. Bonds10

About heptyl N,N-bis(2-cyanoethyl)carbamodithioate

heptyl N,N-bis(2-cyanoethyl)carbamodithioate (PubChem CID 5228200) has the molecular formula C14H23N3S2 and a molecular weight of 297.49 g/mol. Its IUPAC name is heptyl N,N-bis(2-cyanoethyl)carbamodithioate.

Molecular Properties

Compound Nameheptyl N,N-bis(2-cyanoethyl)carbamodithioate
PubChem CID5228200
Molecular FormulaC14H23N3S2
Molecular Weight297.49 g/mol
Exact Mass297.13
IUPAC Nameheptyl N,N-bis(2-cyanoethyl)carbamodithioate
SMILESCCCCCCCSC(=S)N(CCC#N)CCC#N
InChIInChI=1S/C14H23N3S2/c1-2-3-4-5-6-13-19-14(18)17(11-7-9-15)12-8-10-16/h2-8,11-13H2,1H3
InChIKeyNWEBFKASFONGOX-UHFFFAOYSA-N
XLogP4.10
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
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

tetradecyl 2-[bis(2-cyanoethyl)carbamothioylsulfanyl]acetate
CID 4228684
2-octylsulfanylcarbothioylsulfanylacetonitrile
CID 23350144
pentyl N,N-dimethylcarbamodithioate
CID 174553292
N,N-bis(2-cyanoethyl)dodecanamide
CID 3396127
N-(2-cyanoethyl)-N-ethylheptanamide
CID 115610951
3-[2-cyanoethyl(hexyl)amino]propanenitrile
CID 16733110
8-hydroxyoctyl N,N-diethylcarbamodithioate
CID 15486285
dodecyl 2-cyanopropanedithioate
CID 102200070
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
heptyl carbamodithioate
CID 3738854
2-octylsulfanylacetonitrile
CID 45490133

Frequently Asked Questions

What is the IUPAC name of heptyl N,N-bis(2-cyanoethyl)carbamodithioate?
The IUPAC name of heptyl N,N-bis(2-cyanoethyl)carbamodithioate (CID 5228200) is heptyl N,N-bis(2-cyanoethyl)carbamodithioate.
What is the SMILES notation for heptyl N,N-bis(2-cyanoethyl)carbamodithioate?
The canonical SMILES for heptyl N,N-bis(2-cyanoethyl)carbamodithioate is CCCCCCCSC(=S)N(CCC#N)CCC#N.
What is the InChIKey of heptyl N,N-bis(2-cyanoethyl)carbamodithioate?
The InChIKey is NWEBFKASFONGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S2/c1-2-3-4-5-6-13-19-14(18)17(11-7-9-15)12-8-10-16/h2-8,11-13H2,1H3.
What are the key properties of heptyl N,N-bis(2-cyanoethyl)carbamodithioate?
heptyl N,N-bis(2-cyanoethyl)carbamodithioate has a molecular weight of 297.49 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl N,N-bis(2-cyanoethyl)carbamodithioate is sourced from PubChem (CID 5228200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).