methyl N'-[(E)-[4-(6-ethylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]carbamimidothioate

C19H22N5S2+ — CID 172941457

IUPACmethyl N'-[(E)-[4-(6-ethylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]carbamimidothioate
SMILESCCSc1ccc2n(C)c(-c3ccc(/C=N/N=C(N)SC)cc3)c[n+]2c1
InChIInChI=1S/C19H22N5S2/c1-4-26-16-9-10-18-23(2)17(13-24(18)12-16)15-7-5-14(6-8-15)11-21-22-19(20)25-3/h5-13H,4H2,1-3H3,(H2,20,22)/q+1/b21-11+
InChIKeyIZTGASUCAFRCQZ-SRZZPIQSSA-N
MW384.55 g/mol
LogP3.55
Rot. Bonds5

About methyl N'-[(E)-[4-(6-ethylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]carbamimidothioate

methyl N'-[(E)-[4-(6-ethylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 172941457) has the molecular formula C19H22N5S2+ and a molecular weight of 384.55 g/mol. Its IUPAC name is methyl N'-[(E)-[4-(6-ethylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(E)-[4-(6-ethylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]carbamimidothioate
PubChem CID172941457
Molecular FormulaC19H22N5S2+
Molecular Weight384.55 g/mol
Exact Mass384.13
IUPAC Namemethyl N'-[(E)-[4-(6-ethylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]carbamimidothioate
SMILESCCSc1ccc2n(C)c(-c3ccc(/C=N/N=C(N)SC)cc3)c[n+]2c1
InChIInChI=1S/C19H22N5S2/c1-4-26-16-9-10-18-23(2)17(13-24(18)12-16)15-7-5-14(6-8-15)11-21-22-19(20)25-3/h5-13H,4H2,1-3H3,(H2,20,22)/q+1/b21-11+
InChIKeyIZTGASUCAFRCQZ-SRZZPIQSSA-N
XLogP3.55
TPSA59.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[(E)-[4-(6-ethylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of methyl N'-[(E)-[4-(6-ethylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]carbamimidothioate (CID 172941457) is methyl N'-[(E)-[4-(6-ethylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(E)-[4-(6-ethylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for methyl N'-[(E)-[4-(6-ethylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]carbamimidothioate is CCSc1ccc2n(C)c(-c3ccc(/C=N/N=C(N)SC)cc3)c[n+]2c1.
What is the InChIKey of methyl N'-[(E)-[4-(6-ethylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is IZTGASUCAFRCQZ-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H22N5S2/c1-4-26-16-9-10-18-23(2)17(13-24(18)12-16)15-7-5-14(6-8-15)11-21-22-19(20)25-3/h5-13H,4H2,1-3H3,(H2,20,22)/q+1/b21-11+.
What are the key properties of methyl N'-[(E)-[4-(6-ethylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]carbamimidothioate?
methyl N'-[(E)-[4-(6-ethylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 384.55 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(E)-[4-(6-ethylsulfanyl-1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 172941457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).