N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(oxolan-2-yl)acetamide

C11H16N4O2S — CID 79500057

IUPACN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(oxolan-2-yl)acetamide
SMILESCn1ncc(C(N)=S)c1NC(=O)CC1CCCO1
InChIInChI=1S/C11H16N4O2S/c1-15-11(8(6-13-15)10(12)18)14-9(16)5-7-3-2-4-17-7/h6-7H,2-5H2,1H3,(H2,12,18)(H,14,16)
InChIKeyBHSPSGCMNNYMGY-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.56
Rot. Bonds4

About N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(oxolan-2-yl)acetamide

N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(oxolan-2-yl)acetamide (PubChem CID 79500057) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(oxolan-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(oxolan-2-yl)acetamide
PubChem CID79500057
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(oxolan-2-yl)acetamide
SMILESCn1ncc(C(N)=S)c1NC(=O)CC1CCCO1
InChIInChI=1S/C11H16N4O2S/c1-15-11(8(6-13-15)10(12)18)14-9(16)5-7-3-2-4-17-7/h6-7H,2-5H2,1H3,(H2,12,18)(H,14,16)
InChIKeyBHSPSGCMNNYMGY-UHFFFAOYSA-N
XLogP0.56
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.56
H-Bond Donors ≤ 52
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-1-methylpyrazol-5-yl)-2-(oxolan-2-yl)acetamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(oxolan-2-yl)acetamide (CID 79500057) is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(oxolan-2-yl)acetamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(oxolan-2-yl)acetamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(oxolan-2-yl)acetamide is Cn1ncc(C(N)=S)c1NC(=O)CC1CCCO1.
What is the InChIKey of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(oxolan-2-yl)acetamide?
The InChIKey is BHSPSGCMNNYMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-15-11(8(6-13-15)10(12)18)14-9(16)5-7-3-2-4-17-7/h6-7H,2-5H2,1H3,(H2,12,18)(H,14,16).
What are the key properties of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(oxolan-2-yl)acetamide?
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(oxolan-2-yl)acetamide has a molecular weight of 268.34 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-(oxolan-2-yl)acetamide is sourced from PubChem (CID 79500057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).