(2,2-dicyano-1-methylsulfanylethenyl)cyanamide

C6H4N4S — CID 18753273

IUPAC(2,2-dicyano-1-methylsulfanylethenyl)cyanamide
SMILESCSC(NC#N)=C(C#N)C#N
InChIInChI=1S/C6H4N4S/c1-11-6(10-4-9)5(2-7)3-8/h10H,1H3
InChIKeyVBDPZPFXKVVQRB-UHFFFAOYSA-N
MW164.19 g/mol
LogP0.68
Rot. Bonds2

About (2,2-dicyano-1-methylsulfanylethenyl)cyanamide

(2,2-dicyano-1-methylsulfanylethenyl)cyanamide (PubChem CID 18753273) has the molecular formula C6H4N4S and a molecular weight of 164.19 g/mol. Its IUPAC name is (2,2-dicyano-1-methylsulfanylethenyl)cyanamide.

Molecular Properties

Compound Name(2,2-dicyano-1-methylsulfanylethenyl)cyanamide
PubChem CID18753273
Molecular FormulaC6H4N4S
Molecular Weight164.19 g/mol
Exact Mass164.02
IUPAC Name(2,2-dicyano-1-methylsulfanylethenyl)cyanamide
SMILESCSC(NC#N)=C(C#N)C#N
InChIInChI=1S/C6H4N4S/c1-11-6(10-4-9)5(2-7)3-8/h10H,1H3
InChIKeyVBDPZPFXKVVQRB-UHFFFAOYSA-N
XLogP0.68
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.19
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dicyano-1-methylsulfanylethenyl)cyanamide?
The IUPAC name of (2,2-dicyano-1-methylsulfanylethenyl)cyanamide (CID 18753273) is (2,2-dicyano-1-methylsulfanylethenyl)cyanamide.
What is the SMILES notation for (2,2-dicyano-1-methylsulfanylethenyl)cyanamide?
The canonical SMILES for (2,2-dicyano-1-methylsulfanylethenyl)cyanamide is CSC(NC#N)=C(C#N)C#N.
What is the InChIKey of (2,2-dicyano-1-methylsulfanylethenyl)cyanamide?
The InChIKey is VBDPZPFXKVVQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4S/c1-11-6(10-4-9)5(2-7)3-8/h10H,1H3.
What are the key properties of (2,2-dicyano-1-methylsulfanylethenyl)cyanamide?
(2,2-dicyano-1-methylsulfanylethenyl)cyanamide has a molecular weight of 164.19 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dicyano-1-methylsulfanylethenyl)cyanamide is sourced from PubChem (CID 18753273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).