4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde

C8H7N3OS3 — CID 9430122

IUPAC4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde
SMILESNc1nnc(SCc2csc(C=O)c2)s1
InChIInChI=1S/C8H7N3OS3/c9-7-10-11-8(15-7)14-4-5-1-6(2-12)13-3-5/h1-3H,4H2,(H2,9,10)
InChIKeyJCCCHMJEHOSYNG-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.29
Rot. Bonds4

About 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde

4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde (PubChem CID 9430122) has the molecular formula C8H7N3OS3 and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde
PubChem CID9430122
Molecular FormulaC8H7N3OS3
Molecular Weight257.36 g/mol
Exact Mass256.98
IUPAC Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde
SMILESNc1nnc(SCc2csc(C=O)c2)s1
InChIInChI=1S/C8H7N3OS3/c9-7-10-11-8(15-7)14-4-5-1-6(2-12)13-3-5/h1-3H,4H2,(H2,9,10)
InChIKeyJCCCHMJEHOSYNG-UHFFFAOYSA-N
XLogP2.29
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide
CID 71835590
methyl (E)-3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enoate
CID 9430119
5-(furan-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 83172117
5-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 60712716
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoate
CID 7065834
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23830012
5-(2H-triazol-4-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 130884607
5-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2872826
5-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 64786093
5-[(3-ethylimidazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 66154530
5-[[6-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-benzodioxol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4976765
5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 81154925

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde?
The IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde (CID 9430122) is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde?
The canonical SMILES for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde is Nc1nnc(SCc2csc(C=O)c2)s1.
What is the InChIKey of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde?
The InChIKey is JCCCHMJEHOSYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS3/c9-7-10-11-8(15-7)14-4-5-1-6(2-12)13-3-5/h1-3H,4H2,(H2,9,10).
What are the key properties of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde?
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde has a molecular weight of 257.36 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 9430122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).