ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate

C16H25N5OS2 — CID 20737708

IUPACethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
SMILESCCS/C(N)=N/C(=S)Nc1ccc(N2CCN(CCO)CC2)cc1
InChIInChI=1S/C16H25N5OS2/c1-2-24-15(17)19-16(23)18-13-3-5-14(6-4-13)21-9-7-20(8-10-21)11-12-22/h3-6,22H,2,7-12H2,1H3,(H3,17,18,19,23)
InChIKeyKKWHQIMOTQINTF-UHFFFAOYSA-N
MW367.54 g/mol
LogP1.57
Rot. Bonds5

About ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate

ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate (PubChem CID 20737708) has the molecular formula C16H25N5OS2 and a molecular weight of 367.54 g/mol. Its IUPAC name is ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
PubChem CID20737708
Molecular FormulaC16H25N5OS2
Molecular Weight367.54 g/mol
Exact Mass367.15
IUPAC Nameethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
SMILESCCS/C(N)=N/C(=S)Nc1ccc(N2CCN(CCO)CC2)cc1
InChIInChI=1S/C16H25N5OS2/c1-2-24-15(17)19-16(23)18-13-3-5-14(6-4-13)21-9-7-20(8-10-21)11-12-22/h3-6,22H,2,7-12H2,1H3,(H3,17,18,19,23)
InChIKeyKKWHQIMOTQINTF-UHFFFAOYSA-N
XLogP1.57
TPSA77.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154050
ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 159557133
ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 72644805
benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154018
cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 143125204
cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 163443531
ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate
CID 23525751
benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 159688863
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 110884154
cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154006
2-[4-(4-bromophenyl)piperazin-1-yl]ethanol
CID 82124353
ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate
CID 21051820

Frequently Asked Questions

What is the IUPAC name of ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate (CID 20737708) is ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate is CCS/C(N)=N/C(=S)Nc1ccc(N2CCN(CCO)CC2)cc1.
What is the InChIKey of ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is KKWHQIMOTQINTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5OS2/c1-2-24-15(17)19-16(23)18-13-3-5-14(6-4-13)21-9-7-20(8-10-21)11-12-22/h3-6,22H,2,7-12H2,1H3,(H3,17,18,19,23).
What are the key properties of ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 367.54 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 20737708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).