N-(2-methoxyethyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide

C17H25N3OS — CID 2170847

IUPACN-(2-methoxyethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(CC1)C/C=C/C2=CC=CC=C2
InChIInChI=1S/C17H25N3OS/c1-21-15-9-18-17(22)20-13-11-19(12-14-20)10-5-8-16-6-3-2-4-7-16/h2-8H,9-15H2,1H3,(H,18,22)/b8-5+
InChIKeyYQMZXKHPNOHPRC-VMPITWQZSA-N
MW319.50 g/mol
LogP2.00
Rot. Bonds6

About N-(2-methoxyethyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide

N-(2-methoxyethyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide (PubChem CID 2170847) has the molecular formula C17H25N3OS and a molecular weight of 319.50 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide
PubChem CID2170847
Molecular FormulaC17H25N3OS
Molecular Weight319.50 g/mol
Exact Mass319.17
IUPAC NameN-(2-methoxyethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(CC1)C/C=C/C2=CC=CC=C2
InChIInChI=1S/C17H25N3OS/c1-21-15-9-18-17(22)20-13-11-19(12-14-20)10-5-8-16-6-3-2-4-7-16/h2-8H,9-15H2,1H3,(H,18,22)/b8-5+
InChIKeyYQMZXKHPNOHPRC-VMPITWQZSA-N
XLogP2.00
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity348

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
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

N4-Phenethylmorpholine-4-carbothioamide
CID 2725328
N-(Diphenylmethyl)-N-methyl-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 3396611
1-[2-(Morpholin-4-yl)ethyl]-3-(2-phenylethyl)thiourea
CID 800645
N,N-dibenzyl-N'-(3-morpholin-4-ylpropyl)thiourea
CID 4623334
4-[(2E)-3-phenylprop-2-en-1-yl]-N-(propan-2-yl)piperazine-1-carbothioamide
CID 715266
4-(diphenylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 2956553
N-(1-phenylethyl)morpholine-4-carbothioamide
CID 3516950
1-Cyclohexyl-3-(1-morpholin-4-yl-1-phenylpropan-2-yl)thiourea
CID 4018268
N-(4-methylbenzyl)-4-morpholinecarbothioamide
CID 971550
4-benzyl-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 1866964
1-Benzyl-3-[2-(morpholin-4-yl)ethyl]-1-propan-2-ylthiourea
CID 714755
4-(2-hydroxyethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 800514

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide?
The IUPAC name of N-(2-methoxyethyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide (CID 2170847) is N-(2-methoxyethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide?
The canonical SMILES for N-(2-methoxyethyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide is COCCNC(=S)N1CCN(CC1)C/C=C/C2=CC=CC=C2.
What is the InChIKey of N-(2-methoxyethyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide?
The InChIKey is YQMZXKHPNOHPRC-VMPITWQZSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-21-15-9-18-17(22)20-13-11-19(12-14-20)10-5-8-16-6-3-2-4-7-16/h2-8H,9-15H2,1H3,(H,18,22)/b8-5+.
What are the key properties of N-(2-methoxyethyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide?
N-(2-methoxyethyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide has a molecular weight of 319.50 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide is sourced from PubChem (CID 2170847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).