N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide

C15H24N3OS+ — CID 8615655

IUPACN-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCC[NH+](C)CC2)cc1
InChIInChI=1S/C15H23N3OS/c1-3-19-14-7-5-13(6-8-14)16-15(20)18-10-4-9-17(2)11-12-18/h5-8H,3-4,9-12H2,1-2H3,(H,16,20)/p+1
InChIKeyFUXRZGLCLZYBDI-UHFFFAOYSA-O
MW294.44 g/mol
LogP1.00
Rot. Bonds3

About N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide

N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide (PubChem CID 8615655) has the molecular formula C15H24N3OS+ and a molecular weight of 294.44 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide
PubChem CID8615655
Molecular FormulaC15H24N3OS+
Molecular Weight294.44 g/mol
Exact Mass294.16
IUPAC NameN-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCC[NH+](C)CC2)cc1
InChIInChI=1S/C15H23N3OS/c1-3-19-14-7-5-13(6-8-14)16-15(20)18-10-4-9-17(2)11-12-18/h5-8H,3-4,9-12H2,1-2H3,(H,16,20)/p+1
InChIKeyFUXRZGLCLZYBDI-UHFFFAOYSA-O
XLogP1.00
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9217416
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
N-(4-ethoxyphenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 2976563
1-[(4-ethoxyphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 1299846
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 43076775
4-(4-acetylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17374928
4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17171495
N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8017270
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
(2R,6S)-N-(4-ethoxyphenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 971234
N-(4-ethoxyphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbothioamide
CID 43076998

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide (CID 8615655) is N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide is CCOc1ccc(NC(=S)N2CCC[NH+](C)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide?
The InChIKey is FUXRZGLCLZYBDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N3OS/c1-3-19-14-7-5-13(6-8-14)16-15(20)18-10-4-9-17(2)11-12-18/h5-8H,3-4,9-12H2,1-2H3,(H,16,20)/p+1.
What are the key properties of N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide?
N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide has a molecular weight of 294.44 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-methyl-1,4-diazepan-4-ium-1-carbothioamide is sourced from PubChem (CID 8615655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).