N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide

C18H28N4OS — CID 100621294

IUPACN,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NCCCN2CCCCC2)cc1
InChIInChI=1S/C18H28N4OS/c1-21(2)17(23)15-7-9-16(10-8-15)20-18(24)19-11-6-14-22-12-4-3-5-13-22/h7-10H,3-6,11-14H2,1-2H3,(H2,19,20,24)
InChIKeyHJUQGSUWWUZVDX-UHFFFAOYSA-N
MW348.52 g/mol
LogP2.55
Rot. Bonds6

About N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide

N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide (PubChem CID 100621294) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
PubChem CID100621294
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC NameN,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NCCCN2CCCCC2)cc1
InChIInChI=1S/C18H28N4OS/c1-21(2)17(23)15-7-9-16(10-8-15)20-18(24)19-11-6-14-22-12-4-3-5-13-22/h7-10H,3-6,11-14H2,1-2H3,(H2,19,20,24)
InChIKeyHJUQGSUWWUZVDX-UHFFFAOYSA-N
XLogP2.55
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide
CID 100739628
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide
CID 4968567
N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide
CID 100624395
methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620973
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923
1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630399
1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 100616502
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea
CID 87006985
ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate
CID 5079820
1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea
CID 142103423
N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide
CID 100740727

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide?
The IUPAC name of N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide (CID 100621294) is N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide.
What is the SMILES notation for N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide?
The canonical SMILES for N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide is CN(C)C(=O)c1ccc(NC(=S)NCCCN2CCCCC2)cc1.
What is the InChIKey of N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide?
The InChIKey is HJUQGSUWWUZVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-21(2)17(23)15-7-9-16(10-8-15)20-18(24)19-11-6-14-22-12-4-3-5-13-22/h7-10H,3-6,11-14H2,1-2H3,(H2,19,20,24).
What are the key properties of N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide?
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide has a molecular weight of 348.52 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide is sourced from PubChem (CID 100621294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).