N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide

C16H23N3O2S — CID 4960315

IUPACN-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)N2CCN(C)CC2)c1
InChIInChI=1S/C16H23N3O2S/c1-3-11-21-14-6-4-5-13(12-14)15(20)17-16(22)19-9-7-18(2)8-10-19/h4-6,12H,3,7-11H2,1-2H3,(H,17,20,22)
InChIKeyAAYAYCDWOBMTJF-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.74
Rot. Bonds4

About N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide

N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide (PubChem CID 4960315) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide.

Molecular Properties

Compound NameN-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide
PubChem CID4960315
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC NameN-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)N2CCN(C)CC2)c1
InChIInChI=1S/C16H23N3O2S/c1-3-11-21-14-6-4-5-13(12-14)15(20)17-16(22)19-9-7-18(2)8-10-19/h4-6,12H,3,7-11H2,1-2H3,(H,17,20,22)
InChIKeyAAYAYCDWOBMTJF-UHFFFAOYSA-N
XLogP1.74
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 54788357
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 17102874
N-(morpholine-4-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955233
N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 17174789
N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide
CID 17174821
N-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazine-1-carbothioyl]-3-ethoxybenzamide
CID 17334781
N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567
N-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-propoxybenzamide
CID 91675876
3-methoxy-N-(morpholine-4-carbothioyl)benzamide
CID 5372118
3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4982052
N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 4000680

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide?
The IUPAC name of N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide (CID 4960315) is N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide.
What is the SMILES notation for N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide?
The canonical SMILES for N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)N2CCN(C)CC2)c1.
What is the InChIKey of N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide?
The InChIKey is AAYAYCDWOBMTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-3-11-21-14-6-4-5-13(12-14)15(20)17-16(22)19-9-7-18(2)8-10-19/h4-6,12H,3,7-11H2,1-2H3,(H,17,20,22).
What are the key properties of N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide?
N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide has a molecular weight of 321.45 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide is sourced from PubChem (CID 4960315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).