N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide

C18H26F3N3OS — CID 19291457

IUPACN-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H26F3N3OS/c1-2-25-12-4-7-22-17(26)24-10-8-23(9-11-24)14-15-5-3-6-16(13-15)18(19,20)21/h3,5-6,13H,2,4,7-12,14H2,1H3,(H,22,26)
InChIKeyOVZYFWWMUBNDBE-UHFFFAOYSA-N
MW389.49 g/mol
LogP3.12
Rot. Bonds7

About N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide

N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (PubChem CID 19291457) has the molecular formula C18H26F3N3OS and a molecular weight of 389.49 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
PubChem CID19291457
Molecular FormulaC18H26F3N3OS
Molecular Weight389.49 g/mol
Exact Mass389.17
IUPAC NameN-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H26F3N3OS/c1-2-25-12-4-7-22-17(26)24-10-8-23(9-11-24)14-15-5-3-6-16(13-15)18(19,20)21/h3,5-6,13H,2,4,7-12,14H2,1H3,(H,22,26)
InChIKeyOVZYFWWMUBNDBE-UHFFFAOYSA-N
XLogP3.12
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.12
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-(Diphenylmethyl)-N-methyl-N'-[2-(4-morpholinyl)ethyl]thiourea
CID 3396611
5-Benzyl-1-(3-ethoxypropyl)-1,3,5-triazinane-2-thione
CID 1861041
5-Benzyl-1-(3-methoxypropyl)-1,3,5-triazinane-2-thione
CID 1865887
4-(diphenylmethyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 2956553
1-Cyclohexyl-3-(1-morpholin-4-yl-1-phenylpropan-2-yl)thiourea
CID 4018268
1-Benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
CID 5016720
1,1-Dibenzyl-3-(3-methoxypropyl)thiourea
CID 3639010
1-Benzyl-3-[2-(morpholin-4-yl)ethyl]-1-propan-2-ylthiourea
CID 714755
1-(8-Benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(3-ethoxypropyl)thiourea
CID 3217774
4-(diphenylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3430107
1-Cyclohexyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea
CID 4969712
4-benzyl-N-ethylpiperazine-1-carbothioamide
CID 796304

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (CID 19291457) is N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is CCOCCCNC(=S)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The InChIKey is OVZYFWWMUBNDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3OS/c1-2-25-12-4-7-22-17(26)24-10-8-23(9-11-24)14-15-5-3-6-16(13-15)18(19,20)21/h3,5-6,13H,2,4,7-12,14H2,1H3,(H,22,26).
What are the key properties of N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide has a molecular weight of 389.49 g/mol, XLogP of 3.12, 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-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).