[chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide

C15H27ClN2S2 — CID 23658064

IUPAC[chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide
SMILESCCCCCCCCCCCCS/C(=N/C#N)SCCl
InChIInChI=1S/C15H27ClN2S2/c1-2-3-4-5-6-7-8-9-10-11-12-19-15(18-14-17)20-13-16/h2-13H2,1H3/b18-15-
InChIKeyLBWHBPBQIZIJMO-SDXDJHTJSA-N
MW334.98 g/mol
LogP6.41
Rot. Bonds12

About [chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide

[chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide (PubChem CID 23658064) has the molecular formula C15H27ClN2S2 and a molecular weight of 334.98 g/mol. Its IUPAC name is [chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide.

Molecular Properties

Compound Name[chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide
PubChem CID23658064
Molecular FormulaC15H27ClN2S2
Molecular Weight334.98 g/mol
Exact Mass334.13
IUPAC Name[chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide
SMILESCCCCCCCCCCCCS/C(=N/C#N)SCCl
InChIInChI=1S/C15H27ClN2S2/c1-2-3-4-5-6-7-8-9-10-11-12-19-15(18-14-17)20-13-16/h2-13H2,1H3/b18-15-
InChIKeyLBWHBPBQIZIJMO-SDXDJHTJSA-N
XLogP6.41
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.98
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

bis(octylsulfanyl)methylidenecyanamide
CID 15578933
dodecyl 2-cyanopropanedithioate
CID 102200070
2-octylsulfanylcarbothioylsulfanylacetonitrile
CID 23350144
bis(methylsulfanyl)methylidenecyanamide;propane
CID 155718770
dichloromethane;heptane;hydrate
CID 19689114
S-heptadecyl ethanethioate
CID 540884
undecylsulfanylformic acid
CID 140960974
1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane
CID 13181015
octadecyl prop-2-enedithioate
CID 15178433
heptyl carbamodithioate
CID 3738854
2-octylsulfanylacetonitrile
CID 45490133
heptyl N,N-bis(2-cyanoethyl)carbamodithioate
CID 5228200

Frequently Asked Questions

What is the IUPAC name of [chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide?
The IUPAC name of [chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide (CID 23658064) is [chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide.
What is the SMILES notation for [chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide?
The canonical SMILES for [chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide is CCCCCCCCCCCCS/C(=N/C#N)SCCl.
What is the InChIKey of [chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide?
The InChIKey is LBWHBPBQIZIJMO-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H27ClN2S2/c1-2-3-4-5-6-7-8-9-10-11-12-19-15(18-14-17)20-13-16/h2-13H2,1H3/b18-15-.
What are the key properties of [chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide?
[chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide has a molecular weight of 334.98 g/mol, XLogP of 6.41, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [chloromethylsulfanyl(dodecylsulfanyl)methylidene]cyanamide is sourced from PubChem (CID 23658064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).