(methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate

C22H24N6OS2 — CID 145293529

IUPAC(methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate
SMILESC=NS/C(=N\CNCc1ccc(N2CCS(=O)CC2)nc1)c1ccc2ncccc2c1
InChIInChI=1S/C22H24N6OS2/c1-23-30-22(19-5-6-20-18(13-19)3-2-8-25-20)27-16-24-14-17-4-7-21(26-15-17)28-9-11-31(29)12-10-28/h2-8,13,15,24H,1,9-12,14,16H2/b27-22-
InChIKeyVLVPVMMZCYXAME-QYQHSDTDSA-N
MW452.61 g/mol
LogP3.04
Rot. Bonds7

About (methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate

(methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate (PubChem CID 145293529) has the molecular formula C22H24N6OS2 and a molecular weight of 452.61 g/mol. Its IUPAC name is (methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate.

Molecular Properties

Compound Name(methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate
PubChem CID145293529
Molecular FormulaC22H24N6OS2
Molecular Weight452.61 g/mol
Exact Mass452.15
IUPAC Name(methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate
SMILESC=NS/C(=N\CNCc1ccc(N2CCS(=O)CC2)nc1)c1ccc2ncccc2c1
InChIInChI=1S/C22H24N6OS2/c1-23-30-22(19-5-6-20-18(13-19)3-2-8-25-20)27-16-24-14-17-4-7-21(26-15-17)28-9-11-31(29)12-10-28/h2-8,13,15,24H,1,9-12,14,16H2/b27-22-
InChIKeyVLVPVMMZCYXAME-QYQHSDTDSA-N
XLogP3.04
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate with MolForge

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Launch Full Analysis

Related Compounds

N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyrimidin-2-amine
CID 129033196
methyl 6-(1-oxo-1,4-thiazinan-4-yl)pyridine-3-carboxylate
CID 134258128
ethane;quinoline-6-carboxylic acid
CID 91364452
N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide
CID 31007703
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine
CID 55829623
6-(5-methyl-2-pyridinyl)-N-(quinolin-6-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 59346510
N-[(4-fluorophenyl)methyl]quinoline-6-carboxamide
CID 59192191
4-chloro-N-(quinolin-6-ylmethyl)butan-1-amine
CID 106844355
4-methyl-1-[5-(propylaminomethyl)-2-pyridinyl]azepan-4-ol
CID 107405494
1-(6-piperidin-1-yl-3-pyridinyl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 56824519
7-(quinolin-6-ylmethyl)-5,7-diazaspiro[3.4]octane-6,8-dione
CID 136532201
1-(6-piperidin-1-yl-3-pyridinyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]methanamine
CID 47039005

Frequently Asked Questions

What is the IUPAC name of (methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate?
The IUPAC name of (methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate (CID 145293529) is (methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate.
What is the SMILES notation for (methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate?
The canonical SMILES for (methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate is C=NS/C(=N\CNCc1ccc(N2CCS(=O)CC2)nc1)c1ccc2ncccc2c1.
What is the InChIKey of (methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate?
The InChIKey is VLVPVMMZCYXAME-QYQHSDTDSA-N. The full InChI is InChI=1S/C22H24N6OS2/c1-23-30-22(19-5-6-20-18(13-19)3-2-8-25-20)27-16-24-14-17-4-7-21(26-15-17)28-9-11-31(29)12-10-28/h2-8,13,15,24H,1,9-12,14,16H2/b27-22-.
What are the key properties of (methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate?
(methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate has a molecular weight of 452.61 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (methylideneamino) (6Z)-N-[[[6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methylamino]methyl]quinoline-6-carboximidothioate is sourced from PubChem (CID 145293529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).