benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate

C25H33N5S2 — CID 159688863

IUPACbenzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
SMILESNC(=NC(=S)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1)SCc1ccccc1
InChIInChI=1S/C25H33N5S2/c26-24(32-19-20-7-3-1-4-8-20)28-25(31)27-21-9-11-22(12-10-21)30-17-13-23(14-18-30)29-15-5-2-6-16-29/h1,3-4,7-12,23H,2,5-6,13-19H2,(H3,26,27,28,31)
InChIKeyMWDRFULZIDOEDM-UHFFFAOYSA-N
MW467.71 g/mol
LogP5.09
Rot. Bonds5

About benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate

benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate (PubChem CID 159688863) has the molecular formula C25H33N5S2 and a molecular weight of 467.71 g/mol. Its IUPAC name is benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
PubChem CID159688863
Molecular FormulaC25H33N5S2
Molecular Weight467.71 g/mol
Exact Mass467.22
IUPAC Namebenzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate
SMILESNC(=NC(=S)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1)SCc1ccccc1
InChIInChI=1S/C25H33N5S2/c26-24(32-19-20-7-3-1-4-8-20)28-25(31)27-21-9-11-22(12-10-21)30-17-13-23(14-18-30)29-15-5-2-6-16-29/h1,3-4,7-12,23H,2,5-6,13-19H2,(H3,26,27,28,31)
InChIKeyMWDRFULZIDOEDM-UHFFFAOYSA-N
XLogP5.09
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.71
LogP ≤ 55.09
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

benzyl N'-[[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154018
cyclooctatetraenylmethyl N'-[[4-(4-cyclopentylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate
CID 163443531
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
[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 162174624
4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 160753175
ethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 20737708
2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922450
1-[(E)-1-(cycloheptylmethylsulfanyl)but-1-enyl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]thiourea
CID 143125205
4-(azetidin-1-yl)-1-phenylpiperidine
CID 174605037
ethyl N'-[2-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanethioyl]carbamimidothioate
CID 21051820
[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

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate (CID 159688863) is benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate is NC(=NC(=S)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is MWDRFULZIDOEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5S2/c26-24(32-19-20-7-3-1-4-8-20)28-25(31)27-21-9-11-22(12-10-21)30-17-13-23(14-18-30)29-15-5-2-6-16-29/h1,3-4,7-12,23H,2,5-6,13-19H2,(H3,26,27,28,31).
What are the key properties of benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate?
benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 467.71 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 159688863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).