2-[bis[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]methylidene]propanedinitrile

C24H18N6S4 — CID 52916123

IUPAC2-[bis[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]methylidene]propanedinitrile
SMILESCc1ccc(-c2nnc(CSC(SCc3nnc(-c4ccc(C)cc4)s3)=C(C#N)C#N)s2)cc1
InChIInChI=1S/C24H18N6S4/c1-15-3-7-17(8-4-15)22-29-27-20(33-22)13-31-24(19(11-25)12-26)32-14-21-28-30-23(34-21)18-9-5-16(2)6-10-18/h3-10H,13-14H2,1-2H3
InChIKeyRLYKKYUOQURQOV-UHFFFAOYSA-N
MW518.72 g/mol
LogP6.77
Rot. Bonds8

About 2-[bis[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]methylidene]propanedinitrile

2-[bis[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]methylidene]propanedinitrile (PubChem CID 52916123) has the molecular formula C24H18N6S4 and a molecular weight of 518.72 g/mol. Its IUPAC name is 2-[bis[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[bis[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]methylidene]propanedinitrile
PubChem CID52916123
Molecular FormulaC24H18N6S4
Molecular Weight518.72 g/mol
Exact Mass518.05
IUPAC Name2-[bis[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]methylidene]propanedinitrile
SMILESCc1ccc(-c2nnc(CSC(SCc3nnc(-c4ccc(C)cc4)s3)=C(C#N)C#N)s2)cc1
InChIInChI=1S/C24H18N6S4/c1-15-3-7-17(8-4-15)22-29-27-20(33-22)13-31-24(19(11-25)12-26)32-14-21-28-30-23(34-21)18-9-5-16(2)6-10-18/h3-10H,13-14H2,1-2H3
InChIKeyRLYKKYUOQURQOV-UHFFFAOYSA-N
XLogP6.77
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]methylidene]propanedinitrile?
The IUPAC name of 2-[bis[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]methylidene]propanedinitrile (CID 52916123) is 2-[bis[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[bis[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[bis[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]methylidene]propanedinitrile is Cc1ccc(-c2nnc(CSC(SCc3nnc(-c4ccc(C)cc4)s3)=C(C#N)C#N)s2)cc1.
What is the InChIKey of 2-[bis[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]methylidene]propanedinitrile?
The InChIKey is RLYKKYUOQURQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6S4/c1-15-3-7-17(8-4-15)22-29-27-20(33-22)13-31-24(19(11-25)12-26)32-14-21-28-30-23(34-21)18-9-5-16(2)6-10-18/h3-10H,13-14H2,1-2H3.
What are the key properties of 2-[bis[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]methylidene]propanedinitrile?
2-[bis[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]methylidene]propanedinitrile has a molecular weight of 518.72 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]methylidene]propanedinitrile is sourced from PubChem (CID 52916123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).