(2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile

C18H14N4S2 — CID 87293527

IUPAC(2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile
SMILESN#CC(=C(\N)Sc1ccccc1)/C(C#N)=C(/N)Sc1ccccc1
InChIInChI=1S/C18H14N4S2/c19-11-15(17(21)23-13-7-3-1-4-8-13)16(12-20)18(22)24-14-9-5-2-6-10-14/h1-10H,21-22H2/b17-15-,18-16-
InChIKeyBDLRGKKVJJEYLC-IQRFGFHNSA-N
MW350.47 g/mol
LogP3.96
Rot. Bonds5

About (2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile

(2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile (PubChem CID 87293527) has the molecular formula C18H14N4S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is (2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile.

Molecular Properties

Compound Name(2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile
PubChem CID87293527
Molecular FormulaC18H14N4S2
Molecular Weight350.47 g/mol
Exact Mass350.07
IUPAC Name(2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile
SMILESN#CC(=C(\N)Sc1ccccc1)/C(C#N)=C(/N)Sc1ccccc1
InChIInChI=1S/C18H14N4S2/c19-11-15(17(21)23-13-7-3-1-4-8-13)16(12-20)18(22)24-14-9-5-2-6-10-14/h1-10H,21-22H2/b17-15-,18-16-
InChIKeyBDLRGKKVJJEYLC-IQRFGFHNSA-N
XLogP3.96
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile?
The IUPAC name of (2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile (CID 87293527) is (2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile.
What is the SMILES notation for (2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile?
The canonical SMILES for (2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile is N#CC(=C(\N)Sc1ccccc1)/C(C#N)=C(/N)Sc1ccccc1.
What is the InChIKey of (2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile?
The InChIKey is BDLRGKKVJJEYLC-IQRFGFHNSA-N. The full InChI is InChI=1S/C18H14N4S2/c19-11-15(17(21)23-13-7-3-1-4-8-13)16(12-20)18(22)24-14-9-5-2-6-10-14/h1-10H,21-22H2/b17-15-,18-16-.
What are the key properties of (2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile?
(2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile has a molecular weight of 350.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile is sourced from PubChem (CID 87293527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).