cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate

C23H35N5OS2 — CID 143125204

IUPACcyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
SMILESN/C(=N\C(=S)Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1)SCC1CCCC1
InChIInChI=1S/C23H35N5OS2/c24-22(31-17-18-3-1-2-4-18)26-23(30)25-19-5-7-20(8-6-19)27-11-9-21(10-12-27)28-13-15-29-16-14-28/h5-8,18,21H,1-4,9-17H2,(H3,24,25,26,30)
InChIKeyDIWAWIZZVOCFET-UHFFFAOYSA-N
MW461.70 g/mol
LogP3.92
Rot. Bonds5

About cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate

cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate (PubChem CID 143125204) has the molecular formula C23H35N5OS2 and a molecular weight of 461.70 g/mol. Its IUPAC name is cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Namecyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
PubChem CID143125204
Molecular FormulaC23H35N5OS2
Molecular Weight461.70 g/mol
Exact Mass461.23
IUPAC Namecyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
SMILESN/C(=N\C(=S)Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1)SCC1CCCC1
InChIInChI=1S/C23H35N5OS2/c24-22(31-17-18-3-1-2-4-18)26-23(30)25-19-5-7-20(8-6-19)27-11-9-21(10-12-27)28-13-15-29-16-14-28/h5-8,18,21H,1-4,9-17H2,(H3,24,25,26,30)
InChIKeyDIWAWIZZVOCFET-UHFFFAOYSA-N
XLogP3.92
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.70
LogP ≤ 53.92
H-Bond Donors ≤ 52
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
benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 159688863
cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 163443531
cyclopentylmethyl N'-[[4-[4-(3-azidooxy-4,4-dimethyloxet-2-yl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154006
1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea
CID 143125205
ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 20737708
[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 160603428
[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 160588720
ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate
CID 21051820
ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 72644805
3-cyclohexyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 7409256
benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154018

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate (CID 143125204) is cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate is N/C(=N\C(=S)Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1)SCC1CCCC1.
What is the InChIKey of cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is DIWAWIZZVOCFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5OS2/c24-22(31-17-18-3-1-2-4-18)26-23(30)25-19-5-7-20(8-6-19)27-11-9-21(10-12-27)28-13-15-29-16-14-28/h5-8,18,21H,1-4,9-17H2,(H3,24,25,26,30).
What are the key properties of cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate?
cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 461.70 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 143125204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).