5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide

C13H15N5OS2 — CID 106261329

IUPAC5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)c2ccc(C(N)=S)cn2)s1
InChIInChI=1S/C13H15N5OS2/c1-7(2)5-10-17-18-13(21-10)16-12(19)9-4-3-8(6-15-9)11(14)20/h3-4,6-7H,5H2,1-2H3,(H2,14,20)(H,16,18,19)
InChIKeyJWGOIAGNOMNRCV-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.02
Rot. Bonds5

About 5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide

5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide (PubChem CID 106261329) has the molecular formula C13H15N5OS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
PubChem CID106261329
Molecular FormulaC13H15N5OS2
Molecular Weight321.43 g/mol
Exact Mass321.07
IUPAC Name5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)c2ccc(C(N)=S)cn2)s1
InChIInChI=1S/C13H15N5OS2/c1-7(2)5-10-17-18-13(21-10)16-12(19)9-4-3-8(6-15-9)11(14)20/h3-4,6-7H,5H2,1-2H3,(H2,14,20)(H,16,18,19)
InChIKeyJWGOIAGNOMNRCV-UHFFFAOYSA-N
XLogP2.02
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
The IUPAC name of 5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide (CID 106261329) is 5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide is CC(C)Cc1nnc(NC(=O)c2ccc(C(N)=S)cn2)s1.
What is the InChIKey of 5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
The InChIKey is JWGOIAGNOMNRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS2/c1-7(2)5-10-17-18-13(21-10)16-12(19)9-4-3-8(6-15-9)11(14)20/h3-4,6-7H,5H2,1-2H3,(H2,14,20)(H,16,18,19).
What are the key properties of 5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide has a molecular weight of 321.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 106261329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).