2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine

C16H17N5O4S — CID 44572794

IUPAC2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine
SMILESCOc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2/C=N/N=C(N)N)c1
InChIInChI=1S/C16H17N5O4S/c1-24-12-4-5-13(25-2)15(8-12)26-14-6-3-11(21(22)23)7-10(14)9-19-20-16(17)18/h3-9H,1-2H3,(H4,17,18,20)/b19-9+
InChIKeyCTUPFXOEQQXBPN-DJKKODMXSA-N
MW375.41 g/mol
LogP2.37
Rot. Bonds7

About 2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine

2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine (PubChem CID 44572794) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine
PubChem CID44572794
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine
SMILESCOc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2/C=N/N=C(N)N)c1
InChIInChI=1S/C16H17N5O4S/c1-24-12-4-5-13(25-2)15(8-12)26-14-6-3-11(21(22)23)7-10(14)9-19-20-16(17)18/h3-9H,1-2H3,(H4,17,18,20)/b19-9+
InChIKeyCTUPFXOEQQXBPN-DJKKODMXSA-N
XLogP2.37
TPSA138.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 70180753
1-hydroxy-2-[(E)-(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 139982862
2-[(2-chloro-5-nitrophenyl)methylideneamino]guanidine
CID 66841899
2-[(E)-[2-(2,5-dimethoxyphenoxy)phenyl]methylideneamino]guanidine
CID 44572998
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide
CID 126124279
1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 21446273
2-[(E)-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]methylideneamino]guanidine
CID 44572744
2-[(2,4-dimethoxyphenyl)iminomethyl]-4-nitrophenol
CID 135595595
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
2-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]guanidine
CID 85064349

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine (CID 44572794) is 2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine is COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2/C=N/N=C(N)N)c1.
What is the InChIKey of 2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine?
The InChIKey is CTUPFXOEQQXBPN-DJKKODMXSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-24-12-4-5-13(25-2)15(8-12)26-14-6-3-11(21(22)23)7-10(14)9-19-20-16(17)18/h3-9H,1-2H3,(H4,17,18,20)/b19-9+.
What are the key properties of 2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine?
2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine has a molecular weight of 375.41 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-(2,5-dimethoxyphenyl)sulfanyl-5-nitrophenyl]methylideneamino]guanidine is sourced from PubChem (CID 44572794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).