4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide

C18H28N3O3S+ — CID 8714615

IUPAC4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)N2CC[NH+](CCO)CC2)cc1
InChIInChI=1S/C18H27N3O3S/c1-2-3-14-24-16-6-4-15(5-7-16)17(23)19-18(25)21-10-8-20(9-11-21)12-13-22/h4-7,22H,2-3,8-14H2,1H3,(H,19,23,25)/p+1
InChIKeyUQWIOANOEHCTGS-UHFFFAOYSA-O
MW366.51 g/mol
LogP0.07
Rot. Bonds7

About 4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide

4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide (PubChem CID 8714615) has the molecular formula C18H28N3O3S+ and a molecular weight of 366.51 g/mol. Its IUPAC name is 4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide
PubChem CID8714615
Molecular FormulaC18H28N3O3S+
Molecular Weight366.51 g/mol
Exact Mass366.18
IUPAC Name4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)N2CC[NH+](CCO)CC2)cc1
InChIInChI=1S/C18H27N3O3S/c1-2-3-14-24-16-6-4-15(5-7-16)17(23)19-18(25)21-10-8-20(9-11-21)12-13-22/h4-7,22H,2-3,8-14H2,1H3,(H,19,23,25)/p+1
InChIKeyUQWIOANOEHCTGS-UHFFFAOYSA-O
XLogP0.07
TPSA66.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(azepane-1-carbothioyl)-4-heptoxybenzamide
CID 4950908
4-heptoxy-N-(morpholine-4-carbothioyl)benzamide
CID 4950894
4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide
CID 17175938
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide
CID 54788390
N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953016
N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide
CID 4949027
N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide
CID 4956874
ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231092
ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231062
4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 833404
N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide
CID 7721812

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide?
The IUPAC name of 4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide (CID 8714615) is 4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide?
The canonical SMILES for 4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)N2CC[NH+](CCO)CC2)cc1.
What is the InChIKey of 4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide?
The InChIKey is UQWIOANOEHCTGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O3S/c1-2-3-14-24-16-6-4-15(5-7-16)17(23)19-18(25)21-10-8-20(9-11-21)12-13-22/h4-7,22H,2-3,8-14H2,1H3,(H,19,23,25)/p+1.
What are the key properties of 4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide?
4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide has a molecular weight of 366.51 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide is sourced from PubChem (CID 8714615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).