N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide

C16H23N3OS — CID 17176578

IUPACN-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H23N3OS/c1-2-15(20)18-16(21)17-14-8-10-19(11-9-14)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,17,18,20,21)
InChIKeyIOKWUTVQVVRKBO-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.05
Rot. Bonds4

About N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide

N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide (PubChem CID 17176578) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide
PubChem CID17176578
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H23N3OS/c1-2-15(20)18-16(21)17-14-8-10-19(11-9-14)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,17,18,20,21)
InChIKeyIOKWUTVQVVRKBO-UHFFFAOYSA-N
XLogP2.05
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide
CID 17176573
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488
(2R)-N-(1-benzylpiperidin-4-yl)-2-hydroxy-2-phenylacetamide
CID 118541642
ethyl 2-[(1-benzylpiperidin-4-yl)amino]-2-oxoacetate
CID 60894842
N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
CID 6465155
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17176588
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17176616
N'-(1-benzylpiperidin-4-yl)butanediamide
CID 151114474
methyl 4-[(1-benzylpiperidin-4-yl)amino]cyclohexane-1-carboxylate
CID 119138505

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide (CID 17176578) is N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide is CCC(=O)NC(=S)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide?
The InChIKey is IOKWUTVQVVRKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-2-15(20)18-16(21)17-14-8-10-19(11-9-14)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,17,18,20,21).
What are the key properties of N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide?
N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide has a molecular weight of 305.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide is sourced from PubChem (CID 17176578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).