cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate

C23H32N8O2S2 — CID 142154006

IUPACcyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
SMILESCC1(C)OC(N2CCN(c3ccc(NC(=S)/N=C(\N)SCC4CCCC4)cc3)CC2)=C1ON=[N+]=[N-]
InChIInChI=1S/C23H32N8O2S2/c1-23(2)19(33-29-28-25)20(32-23)31-13-11-30(12-14-31)18-9-7-17(8-10-18)26-22(34)27-21(24)35-15-16-5-3-4-6-16/h7-10,16H,3-6,11-15H2,1-2H3,(H3,24,26,27,34)
InChIKeyBWGAAVOUNGQSFL-UHFFFAOYSA-N
MW516.70 g/mol
LogP4.96
Rot. Bonds7

About cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate

cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate (PubChem CID 142154006) has the molecular formula C23H32N8O2S2 and a molecular weight of 516.70 g/mol. Its IUPAC name is cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Namecyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
PubChem CID142154006
Molecular FormulaC23H32N8O2S2
Molecular Weight516.70 g/mol
Exact Mass516.21
IUPAC Namecyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
SMILESCC1(C)OC(N2CCN(c3ccc(NC(=S)/N=C(\N)SCC4CCCC4)cc3)CC2)=C1ON=[N+]=[N-]
InChIInChI=1S/C23H32N8O2S2/c1-23(2)19(33-29-28-25)20(32-23)31-13-11-30(12-14-31)18-9-7-17(8-10-18)26-22(34)27-21(24)35-15-16-5-3-4-6-16/h7-10,16H,3-6,11-15H2,1-2H3,(H3,24,26,27,34)
InChIKeyBWGAAVOUNGQSFL-UHFFFAOYSA-N
XLogP4.96
TPSA124.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.70
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 143125204
cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154050
ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 20737708
cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 163443531
benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 159688863
benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154018
ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 72644805
1-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]-3-[1-(cyclohexylmethylsulfanyl)ethenyl]thiourea
CID 142154085
1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea
CID 143125205
ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate
CID 21051820
1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108888595
ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate
CID 3578516

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate (CID 142154006) is cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate is CC1(C)OC(N2CCN(c3ccc(NC(=S)/N=C(\N)SCC4CCCC4)cc3)CC2)=C1ON=[N+]=[N-].
What is the InChIKey of cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is BWGAAVOUNGQSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O2S2/c1-23(2)19(33-29-28-25)20(32-23)31-13-11-30(12-14-31)18-9-7-17(8-10-18)26-22(34)27-21(24)35-15-16-5-3-4-6-16/h7-10,16H,3-6,11-15H2,1-2H3,(H3,24,26,27,34).
What are the key properties of cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate?
cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 516.70 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 142154006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).