5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide

C11H12N6OS — CID 106281493

IUPAC5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide
SMILESCC(NC(=O)c1ccc(C(N)=S)cn1)c1ncn[nH]1
InChIInChI=1S/C11H12N6OS/c1-6(10-14-5-15-17-10)16-11(18)8-3-2-7(4-13-8)9(12)19/h2-6H,1H3,(H2,12,19)(H,16,18)(H,14,15,17)
InChIKeyRLMQVBVKTPOEIH-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.32
Rot. Bonds4

About 5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide

5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide (PubChem CID 106281493) has the molecular formula C11H12N6OS and a molecular weight of 276.33 g/mol. Its IUPAC name is 5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide
PubChem CID106281493
Molecular FormulaC11H12N6OS
Molecular Weight276.33 g/mol
Exact Mass276.08
IUPAC Name5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide
SMILESCC(NC(=O)c1ccc(C(N)=S)cn1)c1ncn[nH]1
InChIInChI=1S/C11H12N6OS/c1-6(10-14-5-15-17-10)16-11(18)8-3-2-7(4-13-8)9(12)19/h2-6H,1H3,(H2,12,19)(H,16,18)(H,14,15,17)
InChIKeyRLMQVBVKTPOEIH-UHFFFAOYSA-N
XLogP0.32
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 114168195
5-hydrazinyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide
CID 106283130
5-carbamothioyl-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide
CID 113472815
N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-carbamothioylpyridine-2-carboxamide
CID 106345629
6-hydrazinyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridazine-3-carboxamide
CID 106283109
5-carbamothioyl-N-[1-(5-methylthiophen-2-yl)ethyl]pyridine-2-carboxamide
CID 63748667
5-carbamothioyl-N-heptan-2-ylpyridine-2-carboxamide
CID 63750456
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide
CID 103722949
N-[1-(3-bromophenyl)ethyl]-5-carbamothioylpyridine-2-carboxamide
CID 63748669
5-carbamothioyl-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 103110414
1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-3-carboxamide
CID 103725904
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 103725771

Frequently Asked Questions

What is the IUPAC name of 5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide?
The IUPAC name of 5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide (CID 106281493) is 5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide?
The canonical SMILES for 5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide is CC(NC(=O)c1ccc(C(N)=S)cn1)c1ncn[nH]1.
What is the InChIKey of 5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide?
The InChIKey is RLMQVBVKTPOEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS/c1-6(10-14-5-15-17-10)16-11(18)8-3-2-7(4-13-8)9(12)19/h2-6H,1H3,(H2,12,19)(H,16,18)(H,14,15,17).
What are the key properties of 5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide?
5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide has a molecular weight of 276.33 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 106281493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).