N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide

C17H26FN3OS — CID 19291268

IUPACN-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C17H26FN3OS/c1-2-22-13-5-8-19-17(23)21-11-9-20(10-12-21)14-15-6-3-4-7-16(15)18/h3-4,6-7H,2,5,8-14H2,1H3,(H,19,23)
InChIKeyMDQCQFVINRFSDO-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.24
Rot. Bonds7

About N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide

N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19291268) has the molecular formula C17H26FN3OS and a molecular weight of 339.48 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID19291268
Molecular FormulaC17H26FN3OS
Molecular Weight339.48 g/mol
Exact Mass339.18
IUPAC NameN-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C17H26FN3OS/c1-2-22-13-5-8-19-17(23)21-11-9-20(10-12-21)14-15-6-3-4-7-16(15)18/h3-4,6-7H,2,5,8-14H2,1H3,(H,19,23)
InChIKeyMDQCQFVINRFSDO-UHFFFAOYSA-N
XLogP2.24
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.24
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

N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291263
N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
CID 19291457
N-(3-ethoxypropyl)-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43923972
4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 8726052
4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19291660
1-(3-ethoxypropyl)-3-[(2-fluorophenyl)methyl]urea
CID 108897476
4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19289754
4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 19574397
4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide
CID 60675369
4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 9097497
N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide
CID 3733941
N-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
CID 46800368

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide (CID 19291268) is N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide is CCOCCCNC(=S)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is MDQCQFVINRFSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3OS/c1-2-22-13-5-8-19-17(23)21-11-9-20(10-12-21)14-15-6-3-4-7-16(15)18/h3-4,6-7H,2,5,8-14H2,1H3,(H,19,23).
What are the key properties of N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide?
N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 339.48 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).