5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione

C12H7BrN6S4 — CID 74222779

IUPAC5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(/N=C/c2cc(Br)cc(/C=N/c3n[nH]c(=S)s3)c2)s1
InChIInChI=1S/C12H7BrN6S4/c13-8-2-6(4-14-9-16-18-11(20)22-9)1-7(3-8)5-15-10-17-19-12(21)23-10/h1-5H,(H,18,20)(H,19,21)/b14-4+,15-5+
InChIKeyJHJTYRDERCPVNM-VHUAAIQRSA-N
MW443.40 g/mol
LogP4.98
Rot. Bonds4

About 5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione

5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 74222779) has the molecular formula C12H7BrN6S4 and a molecular weight of 443.40 g/mol. Its IUPAC name is 5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID74222779
Molecular FormulaC12H7BrN6S4
Molecular Weight443.40 g/mol
Exact Mass441.88
IUPAC Name5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(/N=C/c2cc(Br)cc(/C=N/c3n[nH]c(=S)s3)c2)s1
InChIInChI=1S/C12H7BrN6S4/c13-8-2-6(4-14-9-16-18-11(20)22-9)1-7(3-8)5-15-10-17-19-12(21)23-10/h1-5H,(H,18,20)(H,19,21)/b14-4+,15-5+
InChIKeyJHJTYRDERCPVNM-VHUAAIQRSA-N
XLogP4.98
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 74222779) is 5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(/N=C/c2cc(Br)cc(/C=N/c3n[nH]c(=S)s3)c2)s1.
What is the InChIKey of 5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is JHJTYRDERCPVNM-VHUAAIQRSA-N. The full InChI is InChI=1S/C12H7BrN6S4/c13-8-2-6(4-14-9-16-18-11(20)22-9)1-7(3-8)5-15-10-17-19-12(21)23-10/h1-5H,(H,18,20)(H,19,21)/b14-4+,15-5+.
What are the key properties of 5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 443.40 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[3-bromo-5-[(E)-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)iminomethyl]phenyl]methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 74222779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).