[C-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]carbonimidoyl] carbamodithioate

C4H4N4S6 — CID 121429127

IUPAC[C-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]carbonimidoyl] carbamodithioate
SMILES[H]/N=C(/SSc1n[nH]c(=S)s1)SC(N)=S
InChIInChI=1S/C4H4N4S6/c5-1(9)11-2(6)13-14-4-8-7-3(10)12-4/h6H,(H2,5,9)(H,7,10)/b6-2+
InChIKeyAEVAJJFWZICVSV-QHHAFSJGSA-N
MW300.51 g/mol
LogP2.85
Rot. Bonds2

About [C-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]carbonimidoyl] carbamodithioate

[C-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]carbonimidoyl] carbamodithioate (PubChem CID 121429127) has the molecular formula C4H4N4S6 and a molecular weight of 300.51 g/mol. Its IUPAC name is [C-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]carbonimidoyl] carbamodithioate.

Molecular Properties

Compound Name[C-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]carbonimidoyl] carbamodithioate
PubChem CID121429127
Molecular FormulaC4H4N4S6
Molecular Weight300.51 g/mol
Exact Mass299.88
IUPAC Name[C-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]carbonimidoyl] carbamodithioate
SMILES[H]/N=C(/SSc1n[nH]c(=S)s1)SC(N)=S
InChIInChI=1S/C4H4N4S6/c5-1(9)11-2(6)13-14-4-8-7-3(10)12-4/h6H,(H2,5,9)(H,7,10)/b6-2+
InChIKeyAEVAJJFWZICVSV-QHHAFSJGSA-N
XLogP2.85
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [C-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]carbonimidoyl] carbamodithioate?
The IUPAC name of [C-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]carbonimidoyl] carbamodithioate (CID 121429127) is [C-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]carbonimidoyl] carbamodithioate.
What is the SMILES notation for [C-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]carbonimidoyl] carbamodithioate?
The canonical SMILES for [C-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]carbonimidoyl] carbamodithioate is [H]/N=C(/SSc1n[nH]c(=S)s1)SC(N)=S.
What is the InChIKey of [C-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]carbonimidoyl] carbamodithioate?
The InChIKey is AEVAJJFWZICVSV-QHHAFSJGSA-N. The full InChI is InChI=1S/C4H4N4S6/c5-1(9)11-2(6)13-14-4-8-7-3(10)12-4/h6H,(H2,5,9)(H,7,10)/b6-2+.
What are the key properties of [C-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]carbonimidoyl] carbamodithioate?
[C-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]carbonimidoyl] carbamodithioate has a molecular weight of 300.51 g/mol, XLogP of 2.85, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]carbonimidoyl] carbamodithioate is sourced from PubChem (CID 121429127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).