2-cyanoethenyl N,N-bis(sulfanyl)carbamate

C4H4N2O2S2 — CID 90897231

IUPAC2-cyanoethenyl N,N-bis(sulfanyl)carbamate
SMILESN#CC=COC(=O)N(S)S
InChIInChI=1S/C4H4N2O2S2/c5-2-1-3-8-4(7)6(9)10/h1,3,9-10H
InChIKeyNLQBFSASEKWZJL-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.15
Rot. Bonds1

About 2-cyanoethenyl N,N-bis(sulfanyl)carbamate

2-cyanoethenyl N,N-bis(sulfanyl)carbamate (PubChem CID 90897231) has the molecular formula C4H4N2O2S2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-cyanoethenyl N,N-bis(sulfanyl)carbamate.

Molecular Properties

Compound Name2-cyanoethenyl N,N-bis(sulfanyl)carbamate
PubChem CID90897231
Molecular FormulaC4H4N2O2S2
Molecular Weight176.22 g/mol
Exact Mass175.97
IUPAC Name2-cyanoethenyl N,N-bis(sulfanyl)carbamate
SMILESN#CC=COC(=O)N(S)S
InChIInChI=1S/C4H4N2O2S2/c5-2-1-3-8-4(7)6(9)10/h1,3,9-10H
InChIKeyNLQBFSASEKWZJL-UHFFFAOYSA-N
XLogP1.15
TPSA53.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(sulfanyl)carbamoperoxoic acid
CID 174318284
(E)-3-[(E)-2-cyanoethenoxy]prop-2-enenitrile
CID 20510390
bis(sulfanyl)carbamic acid;ethenyl N,N-bis(sulfanyl)carbamate;zinc
CID 174418079
3-methoxyprop-2-enenitrile
CID 2723755
diethyl 2-[(Z)-2-cyanoethenoxy]propanedioate
CID 58308077
[(Z)-2-cyanoethenyl] phosphate
CID 135040715
2-hydroxyprop-2-enyl N,N-bis(sulfanyl)carbamate
CID 87690036
(Z)-3-cyanoprop-2-enoyl iodide
CID 122607560
(E)-but-2-enenitrile;carbonic acid
CID 87649142
(E)-3-ethenoxyprop-2-enenitrile
CID 163756641
potassium (Z)-3-cyanoprop-2-enoate
CID 140761253
3-(cyanomethoxy)prop-2-enenitrile
CID 76755068

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethenyl N,N-bis(sulfanyl)carbamate?
The IUPAC name of 2-cyanoethenyl N,N-bis(sulfanyl)carbamate (CID 90897231) is 2-cyanoethenyl N,N-bis(sulfanyl)carbamate.
What is the SMILES notation for 2-cyanoethenyl N,N-bis(sulfanyl)carbamate?
The canonical SMILES for 2-cyanoethenyl N,N-bis(sulfanyl)carbamate is N#CC=COC(=O)N(S)S.
What is the InChIKey of 2-cyanoethenyl N,N-bis(sulfanyl)carbamate?
The InChIKey is NLQBFSASEKWZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2S2/c5-2-1-3-8-4(7)6(9)10/h1,3,9-10H.
What are the key properties of 2-cyanoethenyl N,N-bis(sulfanyl)carbamate?
2-cyanoethenyl N,N-bis(sulfanyl)carbamate has a molecular weight of 176.22 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethenyl N,N-bis(sulfanyl)carbamate is sourced from PubChem (CID 90897231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).