N-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide

C21H24N4OS — CID 145255784

IUPACN-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
SMILESOc1ccc(N2CCN(C(=S)N/C=C3/CCNc4ccccc43)CC2)cc1
InChIInChI=1S/C21H24N4OS/c26-18-7-5-17(6-8-18)24-11-13-25(14-12-24)21(27)23-15-16-9-10-22-20-4-2-1-3-19(16)20/h1-8,15,22,26H,9-14H2,(H,23,27)/b16-15-
InChIKeyRSPAICQYBQZKID-NXVVXOECSA-N
MW380.52 g/mol
LogP3.25
Rot. Bonds2

About N-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide

N-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide (PubChem CID 145255784) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is N-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
PubChem CID145255784
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC NameN-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
SMILESOc1ccc(N2CCN(C(=S)N/C=C3/CCNc4ccccc43)CC2)cc1
InChIInChI=1S/C21H24N4OS/c26-18-7-5-17(6-8-18)24-11-13-25(14-12-24)21(27)23-15-16-9-10-22-20-4-2-1-3-19(16)20/h1-8,15,22,26H,9-14H2,(H,23,27)/b16-15-
InChIKeyRSPAICQYBQZKID-NXVVXOECSA-N
XLogP3.25
TPSA50.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide (CID 145255784) is N-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide is Oc1ccc(N2CCN(C(=S)N/C=C3/CCNc4ccccc43)CC2)cc1.
What is the InChIKey of N-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
The InChIKey is RSPAICQYBQZKID-NXVVXOECSA-N. The full InChI is InChI=1S/C21H24N4OS/c26-18-7-5-17(6-8-18)24-11-13-25(14-12-24)21(27)23-15-16-9-10-22-20-4-2-1-3-19(16)20/h1-8,15,22,26H,9-14H2,(H,23,27)/b16-15-.
What are the key properties of N-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
N-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide has a molecular weight of 380.52 g/mol, XLogP of 3.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2,3-dihydro-1H-quinolin-4-ylidenemethyl]-4-(4-hydroxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 145255784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).