N-(4-carbamothioyl-1-methylpyrazol-5-yl)oxane-2-carboxamide

C11H16N4O2S — CID 79499004

IUPACN-(4-carbamothioyl-1-methylpyrazol-5-yl)oxane-2-carboxamide
SMILESCn1ncc(C(N)=S)c1NC(=O)C1CCCCO1
InChIInChI=1S/C11H16N4O2S/c1-15-10(7(6-13-15)9(12)18)14-11(16)8-4-2-3-5-17-8/h6,8H,2-5H2,1H3,(H2,12,18)(H,14,16)
InChIKeyWTGXKHDSUVLXCQ-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.56
Rot. Bonds3

About N-(4-carbamothioyl-1-methylpyrazol-5-yl)oxane-2-carboxamide

N-(4-carbamothioyl-1-methylpyrazol-5-yl)oxane-2-carboxamide (PubChem CID 79499004) 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)oxane-2-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)oxane-2-carboxamide
PubChem CID79499004
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)oxane-2-carboxamide
SMILESCn1ncc(C(N)=S)c1NC(=O)C1CCCCO1
InChIInChI=1S/C11H16N4O2S/c1-15-10(7(6-13-15)9(12)18)14-11(16)8-4-2-3-5-17-8/h6,8H,2-5H2,1H3,(H2,12,18)(H,14,16)
InChIKeyWTGXKHDSUVLXCQ-UHFFFAOYSA-N
XLogP0.56
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
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)oxane-2-carboxamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)oxane-2-carboxamide (CID 79499004) is N-(4-carbamothioyl-1-methylpyrazol-5-yl)oxane-2-carboxamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpyrazol-5-yl)oxane-2-carboxamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpyrazol-5-yl)oxane-2-carboxamide is Cn1ncc(C(N)=S)c1NC(=O)C1CCCCO1.
What is the InChIKey of N-(4-carbamothioyl-1-methylpyrazol-5-yl)oxane-2-carboxamide?
The InChIKey is WTGXKHDSUVLXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-15-10(7(6-13-15)9(12)18)14-11(16)8-4-2-3-5-17-8/h6,8H,2-5H2,1H3,(H2,12,18)(H,14,16).
What are the key properties of N-(4-carbamothioyl-1-methylpyrazol-5-yl)oxane-2-carboxamide?
N-(4-carbamothioyl-1-methylpyrazol-5-yl)oxane-2-carboxamide has a molecular weight of 268.34 g/mol, XLogP of 0.56, 3 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)oxane-2-carboxamide is sourced from PubChem (CID 79499004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).