(Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide

C13H17N5OS — CID 162738337

IUPAC(Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide
SMILESC/C(N)=C(/SN)C(=O)N/N=C1\CCCc2cccnc21
InChIInChI=1S/C13H17N5OS/c1-8(14)12(20-15)13(19)18-17-10-6-2-4-9-5-3-7-16-11(9)10/h3,5,7H,2,4,6,14-15H2,1H3,(H,18,19)/b12-8-,17-10+
InChIKeyBFJGWXGIZBECCG-UDTGVAFUSA-N
MW291.38 g/mol
LogP1.04
Rot. Bonds3

About (Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide

(Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide (PubChem CID 162738337) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is (Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide
PubChem CID162738337
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name(Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide
SMILESC/C(N)=C(/SN)C(=O)N/N=C1\CCCc2cccnc21
InChIInChI=1S/C13H17N5OS/c1-8(14)12(20-15)13(19)18-17-10-6-2-4-9-5-3-7-16-11(9)10/h3,5,7H,2,4,6,14-15H2,1H3,(H,18,19)/b12-8-,17-10+
InChIKeyBFJGWXGIZBECCG-UDTGVAFUSA-N
XLogP1.04
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide with MolForge

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Related Compounds

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6-Pyridin-2-ylmethyl-pyridazin-3-ol
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N'-[1-(4-aminophenyl)ethylidene]isonicotinohydrazide
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N'-[1-(2-pyridinyl)ethylidene]-4-(4-toluidino)butanohydrazide
CID 9704647
2-phenyl-N'-[(1E)-1-(pyridin-3-yl)ethylidene]acetohydrazide
CID 5335717
2-(3-methylanilino)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 5399409
3(2H)-Pyridazinone, 6-(4-(4-pyridinylamino)phenyl)-
CID 3062534
2-phenyl-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 5334941
Isonicotinaldehyde (5-chloro-6-oxo-1,6-dihydropyridazin-4-yl)hydrazone
CID 5941382

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide?
The IUPAC name of (Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide (CID 162738337) is (Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide?
The canonical SMILES for (Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide is C/C(N)=C(/SN)C(=O)N/N=C1\CCCc2cccnc21.
What is the InChIKey of (Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide?
The InChIKey is BFJGWXGIZBECCG-UDTGVAFUSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-8(14)12(20-15)13(19)18-17-10-6-2-4-9-5-3-7-16-11(9)10/h3,5,7H,2,4,6,14-15H2,1H3,(H,18,19)/b12-8-,17-10+.
What are the key properties of (Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide?
(Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide has a molecular weight of 291.38 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-aminosulfanyl-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]but-2-enamide is sourced from PubChem (CID 162738337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).