1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide

C12H10N4O2S2 — CID 143336815

IUPAC1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide
SMILESCSON=C(C#N)c1ccc(C(C#N)=NOSC)cc1
InChIInChI=1S/C12H10N4O2S2/c1-19-17-15-11(7-13)9-3-5-10(6-4-9)12(8-14)16-18-20-2/h3-6H,1-2H3
InChIKeyFLQQJYZCHZHOSE-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.73
Rot. Bonds6

About 1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide

1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide (PubChem CID 143336815) has the molecular formula C12H10N4O2S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide.

Molecular Properties

Compound Name1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide
PubChem CID143336815
Molecular FormulaC12H10N4O2S2
Molecular Weight306.37 g/mol
Exact Mass306.02
IUPAC Name1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide
SMILESCSON=C(C#N)c1ccc(C(C#N)=NOSC)cc1
InChIInChI=1S/C12H10N4O2S2/c1-19-17-15-11(7-13)9-3-5-10(6-4-9)12(8-14)16-18-20-2/h3-6H,1-2H3
InChIKeyFLQQJYZCHZHOSE-UHFFFAOYSA-N
XLogP2.73
TPSA90.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 18336292
CID 22934464
CID 22934464
CID 60067964
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CID 89151812
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CID 90268413
CID 90268413
CID 91555222
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CID 118391607
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CID 118391608
CID 118391608

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide?
The IUPAC name of 1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide (CID 143336815) is 1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide.
What is the SMILES notation for 1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide?
The canonical SMILES for 1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide is CSON=C(C#N)c1ccc(C(C#N)=NOSC)cc1.
What is the InChIKey of 1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide?
The InChIKey is FLQQJYZCHZHOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S2/c1-19-17-15-11(7-13)9-3-5-10(6-4-9)12(8-14)16-18-20-2/h3-6H,1-2H3.
What are the key properties of 1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide?
1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide has a molecular weight of 306.37 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide is sourced from PubChem (CID 143336815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).