N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,4-dioxane-2-carboxamide

C9H12N4O3S — CID 79503323

IUPACN-(4-carbamothioyl-1H-pyrazol-5-yl)-1,4-dioxane-2-carboxamide
SMILESNC(=S)c1cn[nH]c1NC(=O)C1COCCO1
InChIInChI=1S/C9H12N4O3S/c10-7(17)5-3-11-13-8(5)12-9(14)6-4-15-1-2-16-6/h3,6H,1-2,4H2,(H2,10,17)(H2,11,12,13,14)
InChIKeyCRKKGTHIKVHAKH-UHFFFAOYSA-N
MW256.29 g/mol
LogP-0.60
Rot. Bonds3

About N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,4-dioxane-2-carboxamide

N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,4-dioxane-2-carboxamide (PubChem CID 79503323) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-1,4-dioxane-2-carboxamide
PubChem CID79503323
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-1,4-dioxane-2-carboxamide
SMILESNC(=S)c1cn[nH]c1NC(=O)C1COCCO1
InChIInChI=1S/C9H12N4O3S/c10-7(17)5-3-11-13-8(5)12-9(14)6-4-15-1-2-16-6/h3,6H,1-2,4H2,(H2,10,17)(H2,11,12,13,14)
InChIKeyCRKKGTHIKVHAKH-UHFFFAOYSA-N
XLogP-0.60
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,4-dioxane-2-carboxamide (CID 79503323) is N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,4-dioxane-2-carboxamide is NC(=S)c1cn[nH]c1NC(=O)C1COCCO1.
What is the InChIKey of N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,4-dioxane-2-carboxamide?
The InChIKey is CRKKGTHIKVHAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S/c10-7(17)5-3-11-13-8(5)12-9(14)6-4-15-1-2-16-6/h3,6H,1-2,4H2,(H2,10,17)(H2,11,12,13,14).
What are the key properties of N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,4-dioxane-2-carboxamide?
N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,4-dioxane-2-carboxamide has a molecular weight of 256.29 g/mol, XLogP of -0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 79503323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).