3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide

C11H9N5S4 — CID 71835590

IUPAC3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide
SMILESN#CC(=Cc1cc(CSc2nnc(N)s2)cs1)C(N)=S
InChIInChI=1S/C11H9N5S4/c12-3-7(9(13)17)2-8-1-6(4-18-8)5-19-11-16-15-10(14)20-11/h1-2,4H,5H2,(H2,13,17)(H2,14,15)
InChIKeyCJDBTPKUUDOCNK-UHFFFAOYSA-N
MW339.50 g/mol
LogP2.67
Rot. Bonds5

About 3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide

3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide (PubChem CID 71835590) has the molecular formula C11H9N5S4 and a molecular weight of 339.50 g/mol. Its IUPAC name is 3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide
PubChem CID71835590
Molecular FormulaC11H9N5S4
Molecular Weight339.50 g/mol
Exact Mass338.97
IUPAC Name3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide
SMILESN#CC(=Cc1cc(CSc2nnc(N)s2)cs1)C(N)=S
InChIInChI=1S/C11H9N5S4/c12-3-7(9(13)17)2-8-1-6(4-18-8)5-19-11-16-15-10(14)20-11/h1-2,4H,5H2,(H2,13,17)(H2,14,15)
InChIKeyCJDBTPKUUDOCNK-UHFFFAOYSA-N
XLogP2.67
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide?
The IUPAC name of 3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide (CID 71835590) is 3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide.
What is the SMILES notation for 3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide?
The canonical SMILES for 3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide is N#CC(=Cc1cc(CSc2nnc(N)s2)cs1)C(N)=S.
What is the InChIKey of 3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide?
The InChIKey is CJDBTPKUUDOCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5S4/c12-3-7(9(13)17)2-8-1-6(4-18-8)5-19-11-16-15-10(14)20-11/h1-2,4H,5H2,(H2,13,17)(H2,14,15).
What are the key properties of 3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide?
3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide has a molecular weight of 339.50 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophen-2-yl]-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 71835590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).