2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride

C13H17ClN8O2S — CID 45265330

IUPAC2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride
SMILESCN/C(=C\[N+](=O)[O-])NCc1cccc(-c2csc(N=C(N)N)n2)n1.Cl
InChIInChI=1S/C13H16N8O2S.ClH/c1-16-11(6-21(22)23)17-5-8-3-2-4-9(18-8)10-7-24-13(19-10)20-12(14)15;/h2-4,6-7,16-17H,5H2,1H3,(H4,14,15,19,20);1H/b11-6+;
InChIKeyGRHVJFKZPBZFNC-ICSBZGNSSA-N
MW384.85 g/mol
LogP0.92
Rot. Bonds7

About 2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride

2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride (PubChem CID 45265330) has the molecular formula C13H17ClN8O2S and a molecular weight of 384.85 g/mol. Its IUPAC name is 2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride
PubChem CID45265330
Molecular FormulaC13H17ClN8O2S
Molecular Weight384.85 g/mol
Exact Mass384.09
IUPAC Name2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride
SMILESCN/C(=C\[N+](=O)[O-])NCc1cccc(-c2csc(N=C(N)N)n2)n1.Cl
InChIInChI=1S/C13H16N8O2S.ClH/c1-16-11(6-21(22)23)17-5-8-3-2-4-9(18-8)10-7-24-13(19-10)20-12(14)15;/h2-4,6-7,16-17H,5H2,1H3,(H4,14,15,19,20);1H/b11-6+;
InChIKeyGRHVJFKZPBZFNC-ICSBZGNSSA-N
XLogP0.92
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methylurea;dihydrochloride
CID 18953932
N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide
CID 10382866
2-[4-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]oxypropyl]-1,3-thiazol-2-yl]guanidine
CID 13318022
N-[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]acetamide;hydrochloride
CID 45262727
N-[[6-[2-[(E)-[amino(morpholin-4-yl)methylidene]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
CID 18956295
2-[4-(6-amino-2-pyridinyl)-1,3-thiazol-2-yl]guanidine;dihydrochloride
CID 18953872
6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-2-carboxamide;hydrochloride
CID 18953863
(E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride
CID 173321756
1-N'-[3-[[6-[(dimethylamino)methyl]-2-pyridinyl]sulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70505503
N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride
CID 18953876
[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea
CID 19439678
methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate
CID 19439677

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride?
The IUPAC name of 2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride (CID 45265330) is 2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride.
What is the SMILES notation for 2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride?
The canonical SMILES for 2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride is CN/C(=C\[N+](=O)[O-])NCc1cccc(-c2csc(N=C(N)N)n2)n1.Cl.
What is the InChIKey of 2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride?
The InChIKey is GRHVJFKZPBZFNC-ICSBZGNSSA-N. The full InChI is InChI=1S/C13H16N8O2S.ClH/c1-16-11(6-21(22)23)17-5-8-3-2-4-9(18-8)10-7-24-13(19-10)20-12(14)15;/h2-4,6-7,16-17H,5H2,1H3,(H4,14,15,19,20);1H/b11-6+;.
What are the key properties of 2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride?
2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride has a molecular weight of 384.85 g/mol, XLogP of 0.92, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride is sourced from PubChem (CID 45265330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).