bis(octylsulfanyl)methylidenecyanamide

C18H34N2S2 — CID 15578933

IUPACbis(octylsulfanyl)methylidenecyanamide
SMILESCCCCCCCCSC(=NC#N)SCCCCCCCC
InChIInChI=1S/C18H34N2S2/c1-3-5-7-9-11-13-15-21-18(20-17-19)22-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyJHJCCLZJYQBFMM-UHFFFAOYSA-N
MW342.62 g/mol
LogP7.01
Rot. Bonds14

About bis(octylsulfanyl)methylidenecyanamide

bis(octylsulfanyl)methylidenecyanamide (PubChem CID 15578933) has the molecular formula C18H34N2S2 and a molecular weight of 342.62 g/mol. Its IUPAC name is bis(octylsulfanyl)methylidenecyanamide.

Molecular Properties

Compound Namebis(octylsulfanyl)methylidenecyanamide
PubChem CID15578933
Molecular FormulaC18H34N2S2
Molecular Weight342.62 g/mol
Exact Mass342.22
IUPAC Namebis(octylsulfanyl)methylidenecyanamide
SMILESCCCCCCCCSC(=NC#N)SCCCCCCCC
InChIInChI=1S/C18H34N2S2/c1-3-5-7-9-11-13-15-21-18(20-17-19)22-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyJHJCCLZJYQBFMM-UHFFFAOYSA-N
XLogP7.01
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.62
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide
CID 23658064
dodecyl 2-cyanopropanedithioate
CID 102200070
2-octylsulfanylcarbothioylsulfanylacetonitrile
CID 23350144
bis(methylsulfanyl)methylidenecyanamide;propane
CID 155718770
S-heptadecyl ethanethioate
CID 540884
undecylsulfanylformic acid
CID 140960974
octadecyl prop-2-enedithioate
CID 15178433
heptyl carbamodithioate
CID 3738854
2-octylsulfanylacetonitrile
CID 45490133
heptyl N,N-bis(2-cyanoethyl)carbamodithioate
CID 5228200
2-cyano-1-dodecyl-1-methylguanidine
CID 86121345
hexadecane;methanol;hydrate
CID 87350275

Frequently Asked Questions

What is the IUPAC name of bis(octylsulfanyl)methylidenecyanamide?
The IUPAC name of bis(octylsulfanyl)methylidenecyanamide (CID 15578933) is bis(octylsulfanyl)methylidenecyanamide.
What is the SMILES notation for bis(octylsulfanyl)methylidenecyanamide?
The canonical SMILES for bis(octylsulfanyl)methylidenecyanamide is CCCCCCCCSC(=NC#N)SCCCCCCCC.
What is the InChIKey of bis(octylsulfanyl)methylidenecyanamide?
The InChIKey is JHJCCLZJYQBFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2S2/c1-3-5-7-9-11-13-15-21-18(20-17-19)22-16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of bis(octylsulfanyl)methylidenecyanamide?
bis(octylsulfanyl)methylidenecyanamide has a molecular weight of 342.62 g/mol, XLogP of 7.01, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octylsulfanyl)methylidenecyanamide is sourced from PubChem (CID 15578933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).