ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate

C20H30N4S2 — CID 21051820

IUPACethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate
SMILESCCS/C(N)=N\C(=S)Cc1ccc(N2CCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C20H30N4S2/c1-2-26-20(21)22-19(25)15-16-7-9-18(10-8-16)24-13-11-23(12-14-24)17-5-3-4-6-17/h7-10,17H,2-6,11-15H2,1H3,(H2,21,22,25)
InChIKeyCYBYTWUDXGYGNF-UHFFFAOYSA-N
MW390.62 g/mol
LogP3.69
Rot. Bonds5

About ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate

ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate (PubChem CID 21051820) has the molecular formula C20H30N4S2 and a molecular weight of 390.62 g/mol. Its IUPAC name is ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate
PubChem CID21051820
Molecular FormulaC20H30N4S2
Molecular Weight390.62 g/mol
Exact Mass390.19
IUPAC Nameethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate
SMILESCCS/C(N)=N\C(=S)Cc1ccc(N2CCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C20H30N4S2/c1-2-26-20(21)22-19(25)15-16-7-9-18(10-8-16)24-13-11-23(12-14-24)17-5-3-4-6-17/h7-10,17H,2-6,11-15H2,1H3,(H2,21,22,25)
InChIKeyCYBYTWUDXGYGNF-UHFFFAOYSA-N
XLogP3.69
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 163443531
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 62368802
cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 143125204
4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide
CID 81268916
1-cyclohexyl-4-(4-methylphenyl)piperazine
CID 20655127
ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 20737708
benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 159688863
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanone
CID 10149338
ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 159557133
4-(4-cyclohexylpiperazin-1-yl)benzohydrazide
CID 20655195
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-methylpropanamide
CID 112502772
1-(4-ethylphenyl)-4-piperidin-1-ylpiperidine
CID 59545859

Frequently Asked Questions

What is the IUPAC name of ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate?
The IUPAC name of ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate (CID 21051820) is ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate.
What is the SMILES notation for ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate?
The canonical SMILES for ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate is CCS/C(N)=N\C(=S)Cc1ccc(N2CCN(C3CCCC3)CC2)cc1.
What is the InChIKey of ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate?
The InChIKey is CYBYTWUDXGYGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4S2/c1-2-26-20(21)22-19(25)15-16-7-9-18(10-8-16)24-13-11-23(12-14-24)17-5-3-4-6-17/h7-10,17H,2-6,11-15H2,1H3,(H2,21,22,25).
What are the key properties of ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate?
ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate has a molecular weight of 390.62 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate is sourced from PubChem (CID 21051820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).