4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide

C20H23N5S — CID 126555572

IUPAC4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide
SMILESNc1ccc(N2CCN(C(=S)N/C=C3/CNc4ccccc43)CC2)cc1
InChIInChI=1S/C20H23N5S/c21-16-5-7-17(8-6-16)24-9-11-25(12-10-24)20(26)23-14-15-13-22-19-4-2-1-3-18(15)19/h1-8,14,22H,9-13,21H2,(H,23,26)/b15-14-
InChIKeyXUJXUJIFQIBSFY-PFONDFGASA-N
MW365.51 g/mol
LogP2.73
Rot. Bonds2

About 4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide

4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide (PubChem CID 126555572) has the molecular formula C20H23N5S and a molecular weight of 365.51 g/mol. Its IUPAC name is 4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide
PubChem CID126555572
Molecular FormulaC20H23N5S
Molecular Weight365.51 g/mol
Exact Mass365.17
IUPAC Name4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide
SMILESNc1ccc(N2CCN(C(=S)N/C=C3/CNc4ccccc43)CC2)cc1
InChIInChI=1S/C20H23N5S/c21-16-5-7-17(8-6-16)24-9-11-25(12-10-24)20(26)23-14-15-13-22-19-4-2-1-3-18(15)19/h1-8,14,22H,9-13,21H2,(H,23,26)/b15-14-
InChIKeyXUJXUJIFQIBSFY-PFONDFGASA-N
XLogP2.73
TPSA56.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 145255784
[4-(4-aminophenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 17234149
N-[(Z)-3,4-dihydro-2H-1-benzoxepin-5-ylidenemethyl]-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 126556003
4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 23877991
4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 135253729
methyl 4-(4-aminophenyl)piperazine-1-carboxylate
CID 43461605
N-cyclopentyl-4-phenylpiperazine-1-carbothioamide
CID 892113
4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
CID 155561975
4-(4-aminophenyl)-N-cyclobutylpiperazine-1-carboxamide
CID 116653618
N-benzhydryl-4-phenylpiperazine-1-carbothioamide
CID 3837595
4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline
CID 59890327
4-(4-aminophenyl)-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 59419439

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide (CID 126555572) is 4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide is Nc1ccc(N2CCN(C(=S)N/C=C3/CNc4ccccc43)CC2)cc1.
What is the InChIKey of 4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide?
The InChIKey is XUJXUJIFQIBSFY-PFONDFGASA-N. The full InChI is InChI=1S/C20H23N5S/c21-16-5-7-17(8-6-16)24-9-11-25(12-10-24)20(26)23-14-15-13-22-19-4-2-1-3-18(15)19/h1-8,14,22H,9-13,21H2,(H,23,26)/b15-14-.
What are the key properties of 4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide?
4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide has a molecular weight of 365.51 g/mol, XLogP of 2.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-N-[(E)-1,2-dihydroindol-3-ylidenemethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 126555572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).