4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide

C23H24N4O2S — CID 6997137

IUPAC4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
SMILESO=C1c2ccccc2C(=O)C1/C=N/CCN1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C23H24N4O2S/c28-21-18-8-4-5-9-19(18)22(29)20(21)16-24-10-11-26-12-14-27(15-13-26)23(30)25-17-6-2-1-3-7-17/h1-9,16,20H,10-15H2,(H,25,30)/b24-16+
InChIKeyWQLYZADRGIXPPZ-LFVJCYFKSA-N
MW420.54 g/mol
LogP2.77
Rot. Bonds5

About 4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide

4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide (PubChem CID 6997137) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
PubChem CID6997137
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
SMILESO=C1c2ccccc2C(=O)C1/C=N/CCN1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C23H24N4O2S/c28-21-18-8-4-5-9-19(18)22(29)20(21)16-24-10-11-26-12-14-27(15-13-26)23(30)25-17-6-2-1-3-7-17/h1-9,16,20H,10-15H2,(H,25,30)/b24-16+
InChIKeyWQLYZADRGIXPPZ-LFVJCYFKSA-N
XLogP2.77
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
CID 135412863
4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide
CID 7304203
4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 4557681
4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide
CID 45366684
N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-phenylpiperidine-1-carboximidamide
CID 119147661
N'-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N-phenylpiperidine-1-carboximidamide
CID 111806060
N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide
CID 135403662
N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide
CID 135472726
N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide
CID 100568635
N-phenylmorpholine-4-carbothioamide
CID 139054920
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide (CID 6997137) is 4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide is O=C1c2ccccc2C(=O)C1/C=N/CCN1CCN(C(=S)Nc2ccccc2)CC1.
What is the InChIKey of 4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide?
The InChIKey is WQLYZADRGIXPPZ-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H24N4O2S/c28-21-18-8-4-5-9-19(18)22(29)20(21)16-24-10-11-26-12-14-27(15-13-26)23(30)25-17-6-2-1-3-7-17/h1-9,16,20H,10-15H2,(H,25,30)/b24-16+.
What are the key properties of 4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide?
4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide has a molecular weight of 420.54 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 6997137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).