N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide

C17H18ClN3OS2 — CID 1341238

IUPACN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccs1
InChIInChI=1S/C17H18ClN3OS2/c18-13-11-12(6-7-14(13)21-8-2-1-3-9-21)19-17(23)20-16(22)15-5-4-10-24-15/h4-7,10-11H,1-3,8-9H2,(H2,19,20,22,23)
InChIKeyAKNCYVKXABJZHH-UHFFFAOYSA-N
MW379.94 g/mol
LogP4.52
Rot. Bonds3

About N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide

N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 1341238) has the molecular formula C17H18ClN3OS2 and a molecular weight of 379.94 g/mol. Its IUPAC name is N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID1341238
Molecular FormulaC17H18ClN3OS2
Molecular Weight379.94 g/mol
Exact Mass379.06
IUPAC NameN-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccs1
InChIInChI=1S/C17H18ClN3OS2/c18-13-11-12(6-7-14(13)21-8-2-1-3-9-21)19-17(23)20-16(22)15-5-4-10-24-15/h4-7,10-11H,1-3,8-9H2,(H2,19,20,22,23)
InChIKeyAKNCYVKXABJZHH-UHFFFAOYSA-N
XLogP4.52
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.94
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide (CID 1341238) is N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccs1.
What is the InChIKey of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is AKNCYVKXABJZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS2/c18-13-11-12(6-7-14(13)21-8-2-1-3-9-21)19-17(23)20-16(22)15-5-4-10-24-15/h4-7,10-11H,1-3,8-9H2,(H2,19,20,22,23).
What are the key properties of N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 379.94 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 1341238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).