N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide

C18H21N3OS2 — CID 2953983

IUPACN-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCC1CCN(c2ccccc2NC(=S)NC(=O)c2cccs2)CC1
InChIInChI=1S/C18H21N3OS2/c1-13-8-10-21(11-9-13)15-6-3-2-5-14(15)19-18(23)20-17(22)16-7-4-12-24-16/h2-7,12-13H,8-11H2,1H3,(H2,19,20,22,23)
InChIKeyWNIGTOIARPHNCO-UHFFFAOYSA-N
MW359.52 g/mol
LogP4.11
Rot. Bonds3

About N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide

N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 2953983) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID2953983
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC NameN-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCC1CCN(c2ccccc2NC(=S)NC(=O)c2cccs2)CC1
InChIInChI=1S/C18H21N3OS2/c1-13-8-10-21(11-9-13)15-6-3-2-5-14(15)19-18(23)20-17(22)16-7-4-12-24-16/h2-7,12-13H,8-11H2,1H3,(H2,19,20,22,23)
InChIKeyWNIGTOIARPHNCO-UHFFFAOYSA-N
XLogP4.11
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide (CID 2953983) is N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide is CC1CCN(c2ccccc2NC(=S)NC(=O)c2cccs2)CC1.
What is the InChIKey of N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is WNIGTOIARPHNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-13-8-10-21(11-9-13)15-6-3-2-5-14(15)19-18(23)20-17(22)16-7-4-12-24-16/h2-7,12-13H,8-11H2,1H3,(H2,19,20,22,23).
What are the key properties of N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 359.52 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2953983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).