N-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide

C12H16N2OS2 — CID 829315

IUPACN-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide
SMILESCC1CCN(C(=S)NC(=O)c2cccs2)CC1
InChIInChI=1S/C12H16N2OS2/c1-9-4-6-14(7-5-9)12(16)13-11(15)10-3-2-8-17-10/h2-3,8-9H,4-7H2,1H3,(H,13,15,16)
InChIKeyPAXDYIXKAQKWHO-UHFFFAOYSA-N
MW268.41 g/mol
LogP2.49
Rot. Bonds1

About N-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide

N-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide (PubChem CID 829315) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is N-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide
PubChem CID829315
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC NameN-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide
SMILESCC1CCN(C(=S)NC(=O)c2cccs2)CC1
InChIInChI=1S/C12H16N2OS2/c1-9-4-6-14(7-5-9)12(16)13-11(15)10-3-2-8-17-10/h2-3,8-9H,4-7H2,1H3,(H,13,15,16)
InChIKeyPAXDYIXKAQKWHO-UHFFFAOYSA-N
XLogP2.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide?
The IUPAC name of N-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide (CID 829315) is N-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide?
The canonical SMILES for N-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide is CC1CCN(C(=S)NC(=O)c2cccs2)CC1.
What is the InChIKey of N-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide?
The InChIKey is PAXDYIXKAQKWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-9-4-6-14(7-5-9)12(16)13-11(15)10-3-2-8-17-10/h2-3,8-9H,4-7H2,1H3,(H,13,15,16).
What are the key properties of N-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide?
N-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide has a molecular weight of 268.41 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperidine-1-carbothioyl)thiophene-2-carboxamide is sourced from PubChem (CID 829315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).