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

C17H18ClN3OS2 — CID 1254644

IUPACN-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1cccs1
InChIInChI=1S/C17H18ClN3OS2/c18-12-6-4-7-13(15(12)21-9-2-1-3-10-21)19-17(23)20-16(22)14-8-5-11-24-14/h4-8,11H,1-3,9-10H2,(H2,19,20,22,23)
InChIKeyYFLGDBKFXXZCAR-UHFFFAOYSA-N
MW379.94 g/mol
LogP4.52
Rot. Bonds3

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

N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 1254644) has the molecular formula C17H18ClN3OS2 and a molecular weight of 379.94 g/mol. Its IUPAC name is N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID1254644
Molecular FormulaC17H18ClN3OS2
Molecular Weight379.94 g/mol
Exact Mass379.06
IUPAC NameN-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1cccs1
InChIInChI=1S/C17H18ClN3OS2/c18-12-6-4-7-13(15(12)21-9-2-1-3-10-21)19-17(23)20-16(22)14-8-5-11-24-14/h4-8,11H,1-3,9-10H2,(H2,19,20,22,23)
InChIKeyYFLGDBKFXXZCAR-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
CID 2894113
N-{[4-(piperidin-1-yl)phenyl]carbamothioyl}thiophene-2-carboxamide
CID 716779
N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
CID 729935
N-({[2-(1-piperidinyl)phenyl]amino}carbonothioyl)-2-thiophenecarboxamide
CID 889832
N-({[3-chloro-4-(1-piperidinyl)phenyl]amino}carbonothioyl)-2-thiophenecarboxamide
CID 1341238
N-(5-chloro-2-piperidinophenyl)-2-thiophenecarboxamide
CID 1489366
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide
CID 2194976
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 2219044
N-(5-chloro-2-piperidin-1-ylphenyl)-5-methylthiophene-2-carboxamide
CID 2438704
N-{[4-(2-chloro-6-nitrophenyl)-1-piperazinyl]carbonothioyl}-2-thiophenecarboxamide
CID 2952534
N-({[2-(4-methyl-1-piperidinyl)phenyl]amino}carbonothioyl)-2-thiophenecarboxamide
CID 2953983
1-(2,5-Dichlorophenyl)-4-(thiophene-2-carbonyl)piperazine
CID 6487048

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide (CID 1254644) is N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1cccs1.
What is the InChIKey of N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is YFLGDBKFXXZCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS2/c18-12-6-4-7-13(15(12)21-9-2-1-3-10-21)19-17(23)20-16(22)14-8-5-11-24-14/h4-8,11H,1-3,9-10H2,(H2,19,20,22,23).
What are the key properties of N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide?
N-[(3-chloro-2-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-2-piperidin-1-ylphenyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 1254644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).