[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate

C21H32N6OS — CID 129221261

IUPAC[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate
SMILES[H]/N=C(\S/C(=N/[H])Oc1cccc(C(=C/N)/C=N/[H])c1)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H32N6OS/c1-20(2)10-16(11-21(3,4)26-20)27(5)18(24)29-19(25)28-17-8-6-7-14(9-17)15(12-22)13-23/h6-9,12-13,16,22,24-26H,10-11,23H2,1-5H3/b15-13+,22-12+,24-18-,25-19+
InChIKeyKBJXMIRZLZGXQN-HUXABPGOSA-N
MW416.60 g/mol
LogP3.86
Rot. Bonds4

About [3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate

[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate (PubChem CID 129221261) has the molecular formula C21H32N6OS and a molecular weight of 416.60 g/mol. Its IUPAC name is [3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate.

Molecular Properties

Compound Name[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate
PubChem CID129221261
Molecular FormulaC21H32N6OS
Molecular Weight416.60 g/mol
Exact Mass416.24
IUPAC Name[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate
SMILES[H]/N=C(\S/C(=N/[H])Oc1cccc(C(=C/N)/C=N/[H])c1)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H32N6OS/c1-20(2)10-16(11-21(3,4)26-20)27(5)18(24)29-19(25)28-17-8-6-7-14(9-17)15(12-22)13-23/h6-9,12-13,16,22,24-26H,10-11,23H2,1-5H3/b15-13+,22-12+,24-18-,25-19+
InChIKeyKBJXMIRZLZGXQN-HUXABPGOSA-N
XLogP3.86
TPSA122.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate?
The IUPAC name of [3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate (CID 129221261) is [3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate.
What is the SMILES notation for [3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate?
The canonical SMILES for [3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate is [H]/N=C(\S/C(=N/[H])Oc1cccc(C(=C/N)/C=N/[H])c1)N(C)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of [3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate?
The InChIKey is KBJXMIRZLZGXQN-HUXABPGOSA-N. The full InChI is InChI=1S/C21H32N6OS/c1-20(2)10-16(11-21(3,4)26-20)27(5)18(24)29-19(25)28-17-8-6-7-14(9-17)15(12-22)13-23/h6-9,12-13,16,22,24-26H,10-11,23H2,1-5H3/b15-13+,22-12+,24-18-,25-19+.
What are the key properties of [3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate?
[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate has a molecular weight of 416.60 g/mol, XLogP of 3.86, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl] [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]sulfanylmethanimidate is sourced from PubChem (CID 129221261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).