2-[(E)-[8-[(E)-(diaminomethylidenehydrazinylidene)methyl]-10-methylphenothiazin-2-yl]methylideneamino]guanidine

C17H19N9S — CID 137394769

IUPAC2-[(E)-[8-[(E)-(diaminomethylidenehydrazinylidene)methyl]-10-methylphenothiazin-2-yl]methylideneamino]guanidine
SMILESCN1c2cc(/C=N/N=C(N)N)ccc2Sc2ccc(/C=N/N=C(N)N)cc21
InChIInChI=1S/C17H19N9S/c1-26-12-6-10(8-22-24-16(18)19)2-4-14(12)27-15-5-3-11(7-13(15)26)9-23-25-17(20)21/h2-9H,1H3,(H4,18,19,24)(H4,20,21,25)/b22-8+,23-9+
InChIKeyKSDZDSMUCJMULF-NZRSMXNRSA-N
MW381.47 g/mol
LogP1.13
Rot. Bonds4

About 2-[(E)-[8-[(E)-(diaminomethylidenehydrazinylidene)methyl]-10-methylphenothiazin-2-yl]methylideneamino]guanidine

2-[(E)-[8-[(E)-(diaminomethylidenehydrazinylidene)methyl]-10-methylphenothiazin-2-yl]methylideneamino]guanidine (PubChem CID 137394769) has the molecular formula C17H19N9S and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[(E)-[8-[(E)-(diaminomethylidenehydrazinylidene)methyl]-10-methylphenothiazin-2-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[8-[(E)-(diaminomethylidenehydrazinylidene)methyl]-10-methylphenothiazin-2-yl]methylideneamino]guanidine
PubChem CID137394769
Molecular FormulaC17H19N9S
Molecular Weight381.47 g/mol
Exact Mass381.15
IUPAC Name2-[(E)-[8-[(E)-(diaminomethylidenehydrazinylidene)methyl]-10-methylphenothiazin-2-yl]methylideneamino]guanidine
SMILESCN1c2cc(/C=N/N=C(N)N)ccc2Sc2ccc(/C=N/N=C(N)N)cc21
InChIInChI=1S/C17H19N9S/c1-26-12-6-10(8-22-24-16(18)19)2-4-14(12)27-15-5-3-11(7-13(15)26)9-23-25-17(20)21/h2-9H,1H3,(H4,18,19,24)(H4,20,21,25)/b22-8+,23-9+
InChIKeyKSDZDSMUCJMULF-NZRSMXNRSA-N
XLogP1.13
TPSA156.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[(Z)-(4-hydroxy-3-methylphenyl)methylideneamino]guanidine
CID 143815352
2-[(E)-(3,4-dibromophenyl)methylideneamino]guanidine
CID 44542176
2-[(E)-[3-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]phenyl]methylideneamino]guanidine
CID 134136656
2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride
CID 87880621
2-[(3-fluoro-4-hydroxyphenyl)methylideneamino]guanidine
CID 168592367
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135460252
2-[(3,5-dichlorophenyl)methylideneamino]guanidine
CID 66842284
2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;hydrochloride
CID 87880611
2-[(4-fluoro-3-methoxyphenyl)methylideneamino]guanidine
CID 168592573
2-[(3-bromo-4-fluorophenyl)methylideneamino]guanidine
CID 66841829
2-[(4-methoxy-3-phenylphenyl)methylideneamino]guanidine
CID 168591706
2-[(2-chloroquinolin-6-yl)methylideneamino]guanidine
CID 168592512

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[8-[(E)-(diaminomethylidenehydrazinylidene)methyl]-10-methylphenothiazin-2-yl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[8-[(E)-(diaminomethylidenehydrazinylidene)methyl]-10-methylphenothiazin-2-yl]methylideneamino]guanidine (CID 137394769) is 2-[(E)-[8-[(E)-(diaminomethylidenehydrazinylidene)methyl]-10-methylphenothiazin-2-yl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[8-[(E)-(diaminomethylidenehydrazinylidene)methyl]-10-methylphenothiazin-2-yl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[8-[(E)-(diaminomethylidenehydrazinylidene)methyl]-10-methylphenothiazin-2-yl]methylideneamino]guanidine is CN1c2cc(/C=N/N=C(N)N)ccc2Sc2ccc(/C=N/N=C(N)N)cc21.
What is the InChIKey of 2-[(E)-[8-[(E)-(diaminomethylidenehydrazinylidene)methyl]-10-methylphenothiazin-2-yl]methylideneamino]guanidine?
The InChIKey is KSDZDSMUCJMULF-NZRSMXNRSA-N. The full InChI is InChI=1S/C17H19N9S/c1-26-12-6-10(8-22-24-16(18)19)2-4-14(12)27-15-5-3-11(7-13(15)26)9-23-25-17(20)21/h2-9H,1H3,(H4,18,19,24)(H4,20,21,25)/b22-8+,23-9+.
What are the key properties of 2-[(E)-[8-[(E)-(diaminomethylidenehydrazinylidene)methyl]-10-methylphenothiazin-2-yl]methylideneamino]guanidine?
2-[(E)-[8-[(E)-(diaminomethylidenehydrazinylidene)methyl]-10-methylphenothiazin-2-yl]methylideneamino]guanidine has a molecular weight of 381.47 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[8-[(E)-(diaminomethylidenehydrazinylidene)methyl]-10-methylphenothiazin-2-yl]methylideneamino]guanidine is sourced from PubChem (CID 137394769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).