5-(butylamino)thiadiazole-4-carbothioamide

C7H12N4S2 — CID 14146091

IUPAC5-(butylamino)thiadiazole-4-carbothioamide
SMILESCCCCNc1snnc1C(N)=S
InChIInChI=1S/C7H12N4S2/c1-2-3-4-9-7-5(6(8)12)10-11-13-7/h9H,2-4H2,1H3,(H2,8,12)
InChIKeyXIONJGBLLHVCBL-UHFFFAOYSA-N
MW216.33 g/mol
LogP1.38
Rot. Bonds5

About 5-(butylamino)thiadiazole-4-carbothioamide

5-(butylamino)thiadiazole-4-carbothioamide (PubChem CID 14146091) has the molecular formula C7H12N4S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 5-(butylamino)thiadiazole-4-carbothioamide.

Molecular Properties

Compound Name5-(butylamino)thiadiazole-4-carbothioamide
PubChem CID14146091
Molecular FormulaC7H12N4S2
Molecular Weight216.33 g/mol
Exact Mass216.05
IUPAC Name5-(butylamino)thiadiazole-4-carbothioamide
SMILESCCCCNc1snnc1C(N)=S
InChIInChI=1S/C7H12N4S2/c1-2-3-4-9-7-5(6(8)12)10-11-13-7/h9H,2-4H2,1H3,(H2,8,12)
InChIKeyXIONJGBLLHVCBL-UHFFFAOYSA-N
XLogP1.38
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(butylamino)thiadiazole-4-carbothioamide?
The IUPAC name of 5-(butylamino)thiadiazole-4-carbothioamide (CID 14146091) is 5-(butylamino)thiadiazole-4-carbothioamide.
What is the SMILES notation for 5-(butylamino)thiadiazole-4-carbothioamide?
The canonical SMILES for 5-(butylamino)thiadiazole-4-carbothioamide is CCCCNc1snnc1C(N)=S.
What is the InChIKey of 5-(butylamino)thiadiazole-4-carbothioamide?
The InChIKey is XIONJGBLLHVCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S2/c1-2-3-4-9-7-5(6(8)12)10-11-13-7/h9H,2-4H2,1H3,(H2,8,12).
What are the key properties of 5-(butylamino)thiadiazole-4-carbothioamide?
5-(butylamino)thiadiazole-4-carbothioamide has a molecular weight of 216.33 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylamino)thiadiazole-4-carbothioamide is sourced from PubChem (CID 14146091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).