N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide

C14H23N5OS — CID 66126538

IUPACN-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NC1(C(N)=S)CCN(C)CC1
InChIInChI=1S/C14H23N5OS/c1-4-19-11(9-10(2)17-19)12(20)16-14(13(15)21)5-7-18(3)8-6-14/h9H,4-8H2,1-3H3,(H2,15,21)(H,16,20)
InChIKeyVGLKOQKHUGFOLC-UHFFFAOYSA-N
MW309.44 g/mol
LogP0.69
Rot. Bonds4

About N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide

N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 66126538) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID66126538
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC NameN-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NC1(C(N)=S)CCN(C)CC1
InChIInChI=1S/C14H23N5OS/c1-4-19-11(9-10(2)17-19)12(20)16-14(13(15)21)5-7-18(3)8-6-14/h9H,4-8H2,1-3H3,(H2,15,21)(H,16,20)
InChIKeyVGLKOQKHUGFOLC-UHFFFAOYSA-N
XLogP0.69
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 50.69
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-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide (CID 66126538) is N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)NC1(C(N)=S)CCN(C)CC1.
What is the InChIKey of N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is VGLKOQKHUGFOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-4-19-11(9-10(2)17-19)12(20)16-14(13(15)21)5-7-18(3)8-6-14/h9H,4-8H2,1-3H3,(H2,15,21)(H,16,20).
What are the key properties of N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide?
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 309.44 g/mol, XLogP of 0.69, 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-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 66126538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).