4-[4-(C-cyano-N-methoxycarbonimidoyl)phenyl]sulfanyl-N-methoxybenzenecarboximidoyl cyanide

C18H14N4O2S — CID 59115190

IUPAC4-[4-(C-cyano-N-methoxycarbonimidoyl)phenyl]sulfanyl-N-methoxybenzenecarboximidoyl cyanide
SMILESCON=C(C#N)c1ccc(Sc2ccc(C(C#N)=NOC)cc2)cc1
InChIInChI=1S/C18H14N4O2S/c1-23-21-17(11-19)13-3-7-15(8-4-13)25-16-9-5-14(6-10-16)18(12-20)22-24-2/h3-10H,1-2H3
InChIKeyHJWUHNLVXBPMFR-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.59
Rot. Bonds6

About 4-[4-(C-cyano-N-methoxycarbonimidoyl)phenyl]sulfanyl-N-methoxybenzenecarboximidoyl cyanide

4-[4-(C-cyano-N-methoxycarbonimidoyl)phenyl]sulfanyl-N-methoxybenzenecarboximidoyl cyanide (PubChem CID 59115190) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-[4-(C-cyano-N-methoxycarbonimidoyl)phenyl]sulfanyl-N-methoxybenzenecarboximidoyl cyanide.

Molecular Properties

Compound Name4-[4-(C-cyano-N-methoxycarbonimidoyl)phenyl]sulfanyl-N-methoxybenzenecarboximidoyl cyanide
PubChem CID59115190
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name4-[4-(C-cyano-N-methoxycarbonimidoyl)phenyl]sulfanyl-N-methoxybenzenecarboximidoyl cyanide
SMILESCON=C(C#N)c1ccc(Sc2ccc(C(C#N)=NOC)cc2)cc1
InChIInChI=1S/C18H14N4O2S/c1-23-21-17(11-19)13-3-7-15(8-4-13)25-16-9-5-14(6-10-16)18(12-20)22-24-2/h3-10H,1-2H3
InChIKeyHJWUHNLVXBPMFR-UHFFFAOYSA-N
XLogP3.59
TPSA90.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(C-cyano-N-methoxycarbonimidoyl)phenyl]sulfanyl-N-methoxybenzenecarboximidoyl cyanide?
The IUPAC name of 4-[4-(C-cyano-N-methoxycarbonimidoyl)phenyl]sulfanyl-N-methoxybenzenecarboximidoyl cyanide (CID 59115190) is 4-[4-(C-cyano-N-methoxycarbonimidoyl)phenyl]sulfanyl-N-methoxybenzenecarboximidoyl cyanide.
What is the SMILES notation for 4-[4-(C-cyano-N-methoxycarbonimidoyl)phenyl]sulfanyl-N-methoxybenzenecarboximidoyl cyanide?
The canonical SMILES for 4-[4-(C-cyano-N-methoxycarbonimidoyl)phenyl]sulfanyl-N-methoxybenzenecarboximidoyl cyanide is CON=C(C#N)c1ccc(Sc2ccc(C(C#N)=NOC)cc2)cc1.
What is the InChIKey of 4-[4-(C-cyano-N-methoxycarbonimidoyl)phenyl]sulfanyl-N-methoxybenzenecarboximidoyl cyanide?
The InChIKey is HJWUHNLVXBPMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-23-21-17(11-19)13-3-7-15(8-4-13)25-16-9-5-14(6-10-16)18(12-20)22-24-2/h3-10H,1-2H3.
What are the key properties of 4-[4-(C-cyano-N-methoxycarbonimidoyl)phenyl]sulfanyl-N-methoxybenzenecarboximidoyl cyanide?
4-[4-(C-cyano-N-methoxycarbonimidoyl)phenyl]sulfanyl-N-methoxybenzenecarboximidoyl cyanide has a molecular weight of 350.40 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(C-cyano-N-methoxycarbonimidoyl)phenyl]sulfanyl-N-methoxybenzenecarboximidoyl cyanide is sourced from PubChem (CID 59115190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).