N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide

C24H31N3O2S — CID 17176616

IUPACN-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O2S/c1-18(2)17-29-22-10-8-20(9-11-22)23(28)26-24(30)25-21-12-14-27(15-13-21)16-19-6-4-3-5-7-19/h3-11,18,21H,12-17H2,1-2H3,(H2,25,26,28,30)
InChIKeyNVYNOZPNAMAZKV-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.99
Rot. Bonds7

About N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide

N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17176616) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID17176616
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC NameN-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O2S/c1-18(2)17-29-22-10-8-20(9-11-22)23(28)26-24(30)25-21-12-14-27(15-13-21)16-19-6-4-3-5-7-19/h3-11,18,21H,12-17H2,1-2H3,(H2,25,26,28,30)
InChIKeyNVYNOZPNAMAZKV-UHFFFAOYSA-N
XLogP3.99
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.99
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-(cyclohexylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 4937464
N-(1-benzylpiperidin-4-yl)-4-(2-methoxyethoxy)benzamide
CID 17176539
N-(1-benzylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 17176526
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide
CID 17176573
N-(1-benzylpiperidin-4-yl)-4-propan-2-ylbenzamide
CID 26681867
N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide
CID 17176578
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-(2-methylpropoxy)benzamide
CID 108737738
N-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-4-butoxybenzamide
CID 24818401
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224
N-(1-benzylpiperidin-4-yl)-2-phenoxypropanamide
CID 3246759
N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937330

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 17176616) is N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is NVYNOZPNAMAZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-18(2)17-29-22-10-8-20(9-11-22)23(28)26-24(30)25-21-12-14-27(15-13-21)16-19-6-4-3-5-7-19/h3-11,18,21H,12-17H2,1-2H3,(H2,25,26,28,30).
What are the key properties of N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide?
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 425.60 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17176616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).