ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate

C20H31N5OS2 — CID 72644805

IUPACethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
SMILESCCSC(N)=NC(=S)Nc1ccc(N2CCN(C(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H31N5OS2/c1-5-28-18(21)23-19(27)22-15-6-8-16(9-7-15)24-10-12-25(13-11-24)17(26)14-20(2,3)4/h6-9H,5,10-14H2,1-4H3,(H3,21,22,23,27)
InChIKeyXDWCAURYIUKBHA-UHFFFAOYSA-N
MW421.64 g/mol
LogP3.54
Rot. Bonds4

About ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate

ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate (PubChem CID 72644805) has the molecular formula C20H31N5OS2 and a molecular weight of 421.64 g/mol. Its IUPAC name is ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
PubChem CID72644805
Molecular FormulaC20H31N5OS2
Molecular Weight421.64 g/mol
Exact Mass421.20
IUPAC Nameethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
SMILESCCSC(N)=NC(=S)Nc1ccc(N2CCN(C(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H31N5OS2/c1-5-28-18(21)23-19(27)22-15-6-8-16(9-7-15)24-10-12-25(13-11-24)17(26)14-20(2,3)4/h6-9H,5,10-14H2,1-4H3,(H3,21,22,23,27)
InChIKeyXDWCAURYIUKBHA-UHFFFAOYSA-N
XLogP3.54
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.64
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 20737708
ethyl N'-[[4-(4-butan-2-ylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 159557133
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]cyclopentanecarboxamide
CID 42663766
1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea
CID 1056376
[4-(4-propanoylpiperazin-1-yl)phenyl]thiourea
CID 50879805
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 1056059
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide
CID 42767096
1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea
CID 4985094
2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 1056071
benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154018
cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154050

Frequently Asked Questions

What is the IUPAC name of ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate (CID 72644805) is ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate is CCSC(N)=NC(=S)Nc1ccc(N2CCN(C(=O)CC(C)(C)C)CC2)cc1.
What is the InChIKey of ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is XDWCAURYIUKBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5OS2/c1-5-28-18(21)23-19(27)22-15-6-8-16(9-7-15)24-10-12-25(13-11-24)17(26)14-20(2,3)4/h6-9H,5,10-14H2,1-4H3,(H3,21,22,23,27).
What are the key properties of ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 421.64 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 72644805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).