N-(4-tert-butyl-1,3-thiazol-2-yl)-5-carbamothioylpyridine-2-carboxamide

C14H16N4OS2 — CID 63749555

IUPACN-(4-tert-butyl-1,3-thiazol-2-yl)-5-carbamothioylpyridine-2-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)c2ccc(C(N)=S)cn2)n1
InChIInChI=1S/C14H16N4OS2/c1-14(2,3)10-7-21-13(17-10)18-12(19)9-5-4-8(6-16-9)11(15)20/h4-7H,1-3H3,(H2,15,20)(H,17,18,19)
InChIKeyGNEOHKFZQVCFMG-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.72
Rot. Bonds3

About N-(4-tert-butyl-1,3-thiazol-2-yl)-5-carbamothioylpyridine-2-carboxamide

N-(4-tert-butyl-1,3-thiazol-2-yl)-5-carbamothioylpyridine-2-carboxamide (PubChem CID 63749555) has the molecular formula C14H16N4OS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)-5-carbamothioylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1,3-thiazol-2-yl)-5-carbamothioylpyridine-2-carboxamide
PubChem CID63749555
Molecular FormulaC14H16N4OS2
Molecular Weight320.44 g/mol
Exact Mass320.08
IUPAC NameN-(4-tert-butyl-1,3-thiazol-2-yl)-5-carbamothioylpyridine-2-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)c2ccc(C(N)=S)cn2)n1
InChIInChI=1S/C14H16N4OS2/c1-14(2,3)10-7-21-13(17-10)18-12(19)9-5-4-8(6-16-9)11(15)20/h4-7H,1-3H3,(H2,15,20)(H,17,18,19)
InChIKeyGNEOHKFZQVCFMG-UHFFFAOYSA-N
XLogP2.72
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 60725123
5-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)pyridine-2-carboxamide
CID 81316674
N-(4-tert-butyl-1,3-thiazol-2-yl)-3,4-dihydroxybenzamide
CID 103956653
N-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 86975559
N-(4-tert-butyl-1,3-thiazol-2-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 17394808
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-chloropyridine-4-carboxamide
CID 2800686
N-(4-tert-butyl-1,3-thiazol-2-yl)quinoxaline-6-carboxamide
CID 2477287
5-carbamothioyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
CID 106261329
5-carbamothioyl-N-(3-methylpentan-3-yl)pyridine-2-carboxamide
CID 106329081
N-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoropyridine-2-carboxamide
CID 113323542
N-(4-tert-butyl-1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 4133466
2-(aminomethyl)-N-(4-tert-butyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 114326356

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-5-carbamothioylpyridine-2-carboxamide?
The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-5-carbamothioylpyridine-2-carboxamide (CID 63749555) is N-(4-tert-butyl-1,3-thiazol-2-yl)-5-carbamothioylpyridine-2-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)-5-carbamothioylpyridine-2-carboxamide?
The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)-5-carbamothioylpyridine-2-carboxamide is CC(C)(C)c1csc(NC(=O)c2ccc(C(N)=S)cn2)n1.
What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)-5-carbamothioylpyridine-2-carboxamide?
The InChIKey is GNEOHKFZQVCFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2/c1-14(2,3)10-7-21-13(17-10)18-12(19)9-5-4-8(6-16-9)11(15)20/h4-7H,1-3H3,(H2,15,20)(H,17,18,19).
What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)-5-carbamothioylpyridine-2-carboxamide?
N-(4-tert-butyl-1,3-thiazol-2-yl)-5-carbamothioylpyridine-2-carboxamide has a molecular weight of 320.44 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1,3-thiazol-2-yl)-5-carbamothioylpyridine-2-carboxamide is sourced from PubChem (CID 63749555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).