(1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide

C18H14N4O2S2 — CID 134998704

IUPAC(1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide
SMILESCOc1ccc(S/N=C(C#N)/C(C#N)=N/Sc2ccc(OC)cc2)cc1
InChIInChI=1S/C18H14N4O2S2/c1-23-13-3-7-15(8-4-13)25-21-17(11-19)18(12-20)22-26-16-9-5-14(24-2)6-10-16/h3-10H,1-2H3/b21-17+,22-18+
InChIKeyMXDABOKXEFXJOZ-KSTNYAOJSA-N
MW382.47 g/mol
LogP4.35
Rot. Bonds7

About (1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide

(1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide (PubChem CID 134998704) has the molecular formula C18H14N4O2S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is (1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide.

Molecular Properties

Compound Name(1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide
PubChem CID134998704
Molecular FormulaC18H14N4O2S2
Molecular Weight382.47 g/mol
Exact Mass382.06
IUPAC Name(1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide
SMILESCOc1ccc(S/N=C(C#N)/C(C#N)=N/Sc2ccc(OC)cc2)cc1
InChIInChI=1S/C18H14N4O2S2/c1-23-13-3-7-15(8-4-13)25-21-17(11-19)18(12-20)22-26-16-9-5-14(24-2)6-10-16/h3-10H,1-2H3/b21-17+,22-18+
InChIKeyMXDABOKXEFXJOZ-KSTNYAOJSA-N
XLogP4.35
TPSA90.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
cyanic acid;4-methoxyphenol
CID 172812844
(Z)-3-(4-methoxyphenyl)sulfanyl-2-phenylprop-2-enenitrile
CID 101045592
CID 154175564
CID 154175564
(E)-3-(4-methoxyphenyl)-3-(4-methoxyphenyl)sulfanylprop-2-enenitrile
CID 141489908
4-methoxy(13C)benzonitrile
CID 175991125
1,4-dimethoxybenzene;molecular nitrogen;hydrochloride
CID 173452430
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 102136285
anisole;cyanic acid
CID 174663500
1-methoxy-4-phenylsulfanyloxysulfanylbenzene
CID 57195769

Frequently Asked Questions

What is the IUPAC name of (1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide?
The IUPAC name of (1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide (CID 134998704) is (1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide.
What is the SMILES notation for (1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide?
The canonical SMILES for (1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide is COc1ccc(S/N=C(C#N)/C(C#N)=N/Sc2ccc(OC)cc2)cc1.
What is the InChIKey of (1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide?
The InChIKey is MXDABOKXEFXJOZ-KSTNYAOJSA-N. The full InChI is InChI=1S/C18H14N4O2S2/c1-23-13-3-7-15(8-4-13)25-21-17(11-19)18(12-20)22-26-16-9-5-14(24-2)6-10-16/h3-10H,1-2H3/b21-17+,22-18+.
What are the key properties of (1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide?
(1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide has a molecular weight of 382.47 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,2Z)-N,N'-bis[(4-methoxyphenyl)sulfanyl]ethanediimidoyl dicyanide is sourced from PubChem (CID 134998704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).