[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea

C22H23ClN6O2S — CID 135783346

IUPAC[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
InChIInChI=1S/C22H23ClN6O2S/c23-15-2-3-16-18(11-15)25-6-5-19(16)29-9-7-28(8-10-29)13-17-20(30)4-1-14(21(17)31)12-26-27-22(24)32/h1-6,11-12,30-31H,7-10,13H2,(H3,24,27,32)/b26-12+
InChIKeySWLAWRRWOKPHSQ-RPPGKUMJSA-N
MW470.99 g/mol
LogP2.79
Rot. Bonds5

About [(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea

[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea (PubChem CID 135783346) has the molecular formula C22H23ClN6O2S and a molecular weight of 470.99 g/mol. Its IUPAC name is [(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea
PubChem CID135783346
Molecular FormulaC22H23ClN6O2S
Molecular Weight470.99 g/mol
Exact Mass470.13
IUPAC Name[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
InChIInChI=1S/C22H23ClN6O2S/c23-15-2-3-16-18(11-15)25-6-5-19(16)29-9-7-28(8-10-29)13-17-20(30)4-1-14(21(17)31)12-26-27-22(24)32/h1-6,11-12,30-31H,7-10,13H2,(H3,24,27,32)/b26-12+
InChIKeySWLAWRRWOKPHSQ-RPPGKUMJSA-N
XLogP2.79
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea with MolForge

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Related Compounds

1-{2-[(7-chloroquinolin-4-yl)amino]ethyl}-3-[(E)-[(3-{[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl}-2,4-dihydroxyphenyl)methylidene]amino]urea
CID 135463520
[(E)-[(3-{[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl}-2,4-dihydroxyphenyl)methylidene]amino]urea
CID 135783347
1-{2-[(7-chloroquinolin-4-yl)amino]ethyl}-3-[(E)-({3-[(diethylamino)methyl]-2,4-dihydroxyphenyl}methylidene)amino]urea
CID 135783348
1-{2-[(7-chloroquinolin-4-yl)amino]ethyl}-3-[(E)-{[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene}amino]urea
CID 135783349
1-{2-[(7-chloroquinolin-4-yl)amino]ethyl}-3-[(E)-{[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene}amino]urea
CID 135783350
1-{2-[(7-chloroquinolin-4-yl)amino]ethyl}-3-[(E)-{[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino]urea
CID 135783351
1-{2-[(7-chloroquinolin-4-yl)amino]ethyl}-3-[(E)-({2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methylidene)amino]urea
CID 135783352
4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol
CID 135676232
(E)-4-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]but-3-en-2-one
CID 53248578
4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135676016
3-[4-(7-chloro-4-quinolyl)piperazin-1-yl]-N-[(E)-(2-hydroxyphenyl)methyleneamino]propanamide
CID 136241452
5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 162646670

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea (CID 135783346) is [(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O.
What is the InChIKey of [(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea?
The InChIKey is SWLAWRRWOKPHSQ-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H23ClN6O2S/c23-15-2-3-16-18(11-15)25-6-5-19(16)29-9-7-28(8-10-29)13-17-20(30)4-1-14(21(17)31)12-26-27-22(24)32/h1-6,11-12,30-31H,7-10,13H2,(H3,24,27,32)/b26-12+.
What are the key properties of [(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea?
[(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea has a molecular weight of 470.99 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-2,4-dihydroxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 135783346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).