[(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea

C17H22N4O2S — CID 135928582

IUPAC[(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea
SMILESCCCCCCn1c(=O)c(/C=N/NC(N)=S)c(O)c2ccccc21
InChIInChI=1S/C17H22N4O2S/c1-2-3-4-7-10-21-14-9-6-5-8-12(14)15(22)13(16(21)23)11-19-20-17(18)24/h5-6,8-9,11,22H,2-4,7,10H2,1H3,(H3,18,20,24)/b19-11+
InChIKeyQBLPEXXCDFFQRC-YBFXNURJSA-N
MW346.46 g/mol
LogP2.45
Rot. Bonds7

About [(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea

[(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea (PubChem CID 135928582) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is [(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea
PubChem CID135928582
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name[(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea
SMILESCCCCCCn1c(=O)c(/C=N/NC(N)=S)c(O)c2ccccc21
InChIInChI=1S/C17H22N4O2S/c1-2-3-4-7-10-21-14-9-6-5-8-12(14)15(22)13(16(21)23)11-19-20-17(18)24/h5-6,8-9,11,22H,2-4,7,10H2,1H3,(H3,18,20,24)/b19-11+
InChIKeyQBLPEXXCDFFQRC-YBFXNURJSA-N
XLogP2.45
TPSA92.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-(1-ethyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]urea
CID 135685377
[(1-ethyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]urea
CID 135510232
1-heptyl-4-hydroxy-3-(pyridin-4-ylmethyliminomethyl)quinolin-2-one
CID 135967926
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxamide
CID 54697988
N-[(Z)-(2-fluorophenyl)methylideneamino]-1-heptyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 98126432
[(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea
CID 3642739
1-ethyl-3-[(Z)-hydrazinylidenemethyl]-4-hydroxyquinolin-2-one
CID 136671574
1-ethyl-3-[(E)-hydrazinylidenemethyl]-4-hydroxyquinolin-2-one
CID 135679488
N-[(Z)-butan-2-ylideneamino]-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 98294771
N-(4-fluorophenyl)-1-heptyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54680778
1-butyl-4-hydroxy-2-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]quinoline-3-carboxamide
CID 98171554
1-hexyl-4-hydroxy-3-prop-2-enoxyquinolin-2-one
CID 54732900

Frequently Asked Questions

What is the IUPAC name of [(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea (CID 135928582) is [(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea is CCCCCCn1c(=O)c(/C=N/NC(N)=S)c(O)c2ccccc21.
What is the InChIKey of [(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea?
The InChIKey is QBLPEXXCDFFQRC-YBFXNURJSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-3-4-7-10-21-14-9-6-5-8-12(14)15(22)13(16(21)23)11-19-20-17(18)24/h5-6,8-9,11,22H,2-4,7,10H2,1H3,(H3,18,20,24)/b19-11+.
What are the key properties of [(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea?
[(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea has a molecular weight of 346.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 135928582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).