[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate

C21H29N5OS2 — CID 145330577

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1cc2ccccc2nc1OS
InChIInChI=1S/C21H29N5OS2/c1-20(2)11-14(12-21(3,4)25-20)26(5)19(23)29-17(22)15-10-13-8-6-7-9-16(13)24-18(15)27-28/h6-10,14,22-23,25,28H,11-12H2,1-5H3/b22-17-,23-19+
InChIKeyMNKRTDXGIASFRX-ICSZDMAESA-N
MW431.63 g/mol
LogP4.69
Rot. Bonds3

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate (PubChem CID 145330577) has the molecular formula C21H29N5OS2 and a molecular weight of 431.63 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate
PubChem CID145330577
Molecular FormulaC21H29N5OS2
Molecular Weight431.63 g/mol
Exact Mass431.18
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1cc2ccccc2nc1OS
InChIInChI=1S/C21H29N5OS2/c1-20(2)11-14(12-21(3,4)25-20)26(5)19(23)29-17(22)15-10-13-8-6-7-9-16(13)24-18(15)27-28/h6-10,14,22-23,25,28H,11-12H2,1-5H3/b22-17-,23-19+
InChIKeyMNKRTDXGIASFRX-ICSZDMAESA-N
XLogP4.69
TPSA85.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate (CID 145330577) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate is [H]/N=C(\S/C(=N/[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1cc2ccccc2nc1OS.
What is the InChIKey of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate?
The InChIKey is MNKRTDXGIASFRX-ICSZDMAESA-N. The full InChI is InChI=1S/C21H29N5OS2/c1-20(2)11-14(12-21(3,4)25-20)26(5)19(23)29-17(22)15-10-13-8-6-7-9-16(13)24-18(15)27-28/h6-10,14,22-23,25,28H,11-12H2,1-5H3/b22-17-,23-19+.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate has a molecular weight of 431.63 g/mol, XLogP of 4.69, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2-sulfanyloxyquinoline-3-carboximidothioate is sourced from PubChem (CID 145330577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).