[1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea

C25H29N5OS — CID 135442772

IUPAC[1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea
SMILESNC(=S)/N=N/c1c(O)n(CN2CCC(Cc3ccccc3)CC2)c2cc3c(cc12)CCC3
InChIInChI=1S/C25H29N5OS/c26-25(32)28-27-23-21-14-19-7-4-8-20(19)15-22(21)30(24(23)31)16-29-11-9-18(10-12-29)13-17-5-2-1-3-6-17/h1-3,5-6,14-15,18,31H,4,7-13,16H2,(H2,26,32)/b28-27+
InChIKeyMAYABQQCPJVICE-BYYHNAKLSA-N
MW447.61 g/mol
LogP5.08
Rot. Bonds5

About [1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea

[1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea (PubChem CID 135442772) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is [1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea.

Molecular Properties

Compound Name[1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea
PubChem CID135442772
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC Name[1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea
SMILESNC(=S)/N=N/c1c(O)n(CN2CCC(Cc3ccccc3)CC2)c2cc3c(cc12)CCC3
InChIInChI=1S/C25H29N5OS/c26-25(32)28-27-23-21-14-19-7-4-8-20(19)15-22(21)30(24(23)31)16-29-11-9-18(10-12-29)13-17-5-2-1-3-6-17/h1-3,5-6,14-15,18,31H,4,7-13,16H2,(H2,26,32)/b28-27+
InChIKeyMAYABQQCPJVICE-BYYHNAKLSA-N
XLogP5.08
TPSA79.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.61
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]iminourea
CID 4158642
cis-(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexan-1-amine
CID 131851979
1-(4-benzylpiperidin-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol;hydrochloride
CID 16806975
3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione
CID 7911113
2-(4-benzylpiperidin-1-yl)acetamide
CID 6465422
2-[(4-benzylpiperidin-1-yl)methyl]cyclopentan-1-ol
CID 62610936
2-[(4-benzylpiperidin-1-yl)methyl]cyclohexan-1-ol
CID 62610935
4-benzyl-1-(cyclopentylmethyl)piperidine
CID 82089376
[2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea
CID 135629735
5-(4-benzylpiperidin-1-yl)-N'-hydroxypentanimidamide
CID 76905947
3-[4-(4-benzylpiperidin-1-yl)butyl]phenol
CID 57143217
1-[(4-methylpiperazin-1-yl)methyl]-3-phenyldiazenylindol-2-ol
CID 3292938

Frequently Asked Questions

What is the IUPAC name of [1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea?
The IUPAC name of [1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea (CID 135442772) is [1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea.
What is the SMILES notation for [1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea?
The canonical SMILES for [1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea is NC(=S)/N=N/c1c(O)n(CN2CCC(Cc3ccccc3)CC2)c2cc3c(cc12)CCC3.
What is the InChIKey of [1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea?
The InChIKey is MAYABQQCPJVICE-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H29N5OS/c26-25(32)28-27-23-21-14-19-7-4-8-20(19)15-22(21)30(24(23)31)16-29-11-9-18(10-12-29)13-17-5-2-1-3-6-17/h1-3,5-6,14-15,18,31H,4,7-13,16H2,(H2,26,32)/b28-27+.
What are the key properties of [1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea?
[1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea has a molecular weight of 447.61 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea is sourced from PubChem (CID 135442772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).