ethyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;sulfane

C8H18N2S5 — CID 174620485

IUPACethyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;sulfane
SMILESCCSC(=S)NCCNC(=S)SCC.S
InChIInChI=1S/C8H16N2S4.H2S/c1-3-13-7(11)9-5-6-10-8(12)14-4-2;/h3-6H2,1-2H3,(H,9,11)(H,10,12);1H2
InChIKeyKKSLMCZCHDWMDX-UHFFFAOYSA-N
MW302.58 g/mol
LogP2.35
Rot. Bonds5

About ethyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;sulfane

ethyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;sulfane (PubChem CID 174620485) has the molecular formula C8H18N2S5 and a molecular weight of 302.58 g/mol. Its IUPAC name is ethyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;sulfane.

Molecular Properties

Compound Nameethyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;sulfane
PubChem CID174620485
Molecular FormulaC8H18N2S5
Molecular Weight302.58 g/mol
Exact Mass302.01
IUPAC Nameethyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;sulfane
SMILESCCSC(=S)NCCNC(=S)SCC.S
InChIInChI=1S/C8H16N2S4.H2S/c1-3-13-7(11)9-5-6-10-8(12)14-4-2;/h3-6H2,1-2H3,(H,9,11)(H,10,12);1H2
InChIKeyKKSLMCZCHDWMDX-UHFFFAOYSA-N
XLogP2.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.58
LogP ≤ 52.35
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

dimethylaminomethyl N-[2-(dimethylaminomethylsulfanylcarbothioylamino)ethyl]carbamodithioate
CID 3706625
methyl N-[2-(methylsulfanylcarbothioylamino)ethyl]carbamodithioate
CID 2754715
ethyl N-[2-(propanethioylamino)propyl]carbamodithioate
CID 21360961
3-(butylcarbamothioylsulfanyl)propyl N-butylcarbamodithioate
CID 21547472
2-(dimethylcarbamothioylsulfanylcarbothioylamino)ethylcarbamothioyl N,N-dimethylcarbamodithioate
CID 45058867
2-aminoethyl N-ethylcarbamodithioate
CID 53813501
2-Methylaminothiocarbonylthioethylamine
CID 54198635
[2-Amino-1-(methylamino)ethyl] methanedithioate
CID 57154683
methane;methyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;methyl N-[2-(methylsulfanylcarbothioylamino)ethyl]carbamodithioate
CID 71750713
1-ethylsulfanyl-N-(2-ethylsulfanylethyl)ethane-1,2-diamine
CID 87851774
ethyl N-(2-aminoethyl)carbamodithioate
CID 88159825
2-[bis(methylsulfanyl)carbamothioylsulfanylcarbothioylamino]ethylcarbamothioyl N,N-bis(methylsulfanyl)carbamodithioate
CID 88173675

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;sulfane?
The IUPAC name of ethyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;sulfane (CID 174620485) is ethyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;sulfane.
What is the SMILES notation for ethyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;sulfane?
The canonical SMILES for ethyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;sulfane is CCSC(=S)NCCNC(=S)SCC.S.
What is the InChIKey of ethyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;sulfane?
The InChIKey is KKSLMCZCHDWMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S4.H2S/c1-3-13-7(11)9-5-6-10-8(12)14-4-2;/h3-6H2,1-2H3,(H,9,11)(H,10,12);1H2.
What are the key properties of ethyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;sulfane?
ethyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;sulfane has a molecular weight of 302.58 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;sulfane is sourced from PubChem (CID 174620485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).