cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate

C26H33N5S2 — CID 163443531

IUPACcyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate
SMILESNC(=NC(=S)Nc1ccc(N2CCN(C3CCCC3)CC2)cc1)SCC1=CC=CC=CC=C1
InChIInChI=1S/C26H33N5S2/c27-25(33-20-21-8-4-2-1-3-5-9-21)29-26(32)28-22-12-14-24(15-13-22)31-18-16-30(17-19-31)23-10-6-7-11-23/h1-5,8-9,12-15,23H,6-7,10-11,16-20H2,(H3,27,28,29,32)
InChIKeyBAOPTIFKVSNYQQ-UHFFFAOYSA-N
MW479.72 g/mol
LogP5.10
Rot. Bonds5

About cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate

cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate (PubChem CID 163443531) has the molecular formula C26H33N5S2 and a molecular weight of 479.72 g/mol. Its IUPAC name is cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Namecyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate
PubChem CID163443531
Molecular FormulaC26H33N5S2
Molecular Weight479.72 g/mol
Exact Mass479.22
IUPAC Namecyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate
SMILESNC(=NC(=S)Nc1ccc(N2CCN(C3CCCC3)CC2)cc1)SCC1=CC=CC=CC=C1
InChIInChI=1S/C26H33N5S2/c27-25(33-20-21-8-4-2-1-3-5-9-21)29-26(32)28-22-12-14-24(15-13-22)31-18-16-30(17-19-31)23-10-6-7-11-23/h1-5,8-9,12-15,23H,6-7,10-11,16-20H2,(H3,27,28,29,32)
InChIKeyBAOPTIFKVSNYQQ-UHFFFAOYSA-N
XLogP5.10
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.72
LogP ≤ 55.10
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'}

Analyze cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 159688863
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
benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154018
ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate
CID 21051820
ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 20737708
ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 72644805
cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154006
ethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate
CID 112502760
N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]pyridine-4-carboxamide
CID 112502757
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-methylpropanamide
CID 112502772
N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(oxan-2-yl)acetamide
CID 110621036

Frequently Asked Questions

What is the IUPAC name of cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate (CID 163443531) is cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate is NC(=NC(=S)Nc1ccc(N2CCN(C3CCCC3)CC2)cc1)SCC1=CC=CC=CC=C1.
What is the InChIKey of cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is BAOPTIFKVSNYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5S2/c27-25(33-20-21-8-4-2-1-3-5-9-21)29-26(32)28-22-12-14-24(15-13-22)31-18-16-30(17-19-31)23-10-6-7-11-23/h1-5,8-9,12-15,23H,6-7,10-11,16-20H2,(H3,27,28,29,32).
What are the key properties of cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate?
cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 479.72 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 163443531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).