N-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide

C16H26N3O2S+ — CID 2171097

IUPACN-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
SMILESCOCCNC(=S)N1CC[NH+](Cc2cccc(OC)c2)CC1
InChIInChI=1S/C16H25N3O2S/c1-20-11-6-17-16(22)19-9-7-18(8-10-19)13-14-4-3-5-15(12-14)21-2/h3-5,12H,6-11,13H2,1-2H3,(H,17,22)/p+1
InChIKeyNVDAQEMSJHUARG-UHFFFAOYSA-O
MW324.47 g/mol
LogP-0.08
Rot. Bonds6

About N-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide

N-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide (PubChem CID 2171097) has the molecular formula C16H26N3O2S+ and a molecular weight of 324.47 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
PubChem CID2171097
Molecular FormulaC16H26N3O2S+
Molecular Weight324.47 g/mol
Exact Mass324.17
IUPAC NameN-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
SMILESCOCCNC(=S)N1CC[NH+](Cc2cccc(OC)c2)CC1
InChIInChI=1S/C16H25N3O2S/c1-20-11-6-17-16(22)19-9-7-18(8-10-19)13-14-4-3-5-15(12-14)21-2/h3-5,12H,6-11,13H2,1-2H3,(H,17,22)/p+1
InChIKeyNVDAQEMSJHUARG-UHFFFAOYSA-O
XLogP-0.08
TPSA38.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 5-0.08
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-Ethyl-N'-(3-(3-(piperidinomethyl)phenoxy)propyl)urea
CID 129319
4-(3-methoxybenzyl)-N-(2-methoxyethyl)-1-piperazinecarbothioamide
CID 2171098
N-[(3-methoxyphenyl)methyl]-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
CID 5179528
1-Methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514753
3-hydroxy-N-[(3-methoxyphenyl)methyl]-4-sulfanylidene-4H-pyran-2-carbothioamide
CID 135858853
N-(4-chlorobenzyl)-4-(3-methoxybenzyl)-1-piperazinecarbothioamide
CID 2212292
1-(1-Benzylpiperidin-4-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 4661468
4-benzyl-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 4694432
1-[3-[3-(Piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
1-Butyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514750
1-[3-[3-(Piperidin-1-ylmethyl)phenoxy]propyl]-3-propan-2-ylurea
CID 14514755
1-Butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514756

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide (CID 2171097) is N-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide is COCCNC(=S)N1CC[NH+](Cc2cccc(OC)c2)CC1.
What is the InChIKey of N-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is NVDAQEMSJHUARG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N3O2S/c1-20-11-6-17-16(22)19-9-7-18(8-10-19)13-14-4-3-5-15(12-14)21-2/h3-5,12H,6-11,13H2,1-2H3,(H,17,22)/p+1.
What are the key properties of N-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide?
N-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 324.47 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 2171097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).