2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine

C17H20N4OS — CID 168590601

IUPAC2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine
SMILESCOc1ccc(C=NN=C(N)N)cc1CSc1ccc(C)cc1
InChIInChI=1S/C17H20N4OS/c1-12-3-6-15(7-4-12)23-11-14-9-13(5-8-16(14)22-2)10-20-21-17(18)19/h3-10H,11H2,1-2H3,(H4,18,19,21)
InChIKeyMLLPCVZRYIJBRO-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.90
Rot. Bonds6

About 2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine

2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine (PubChem CID 168590601) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine
PubChem CID168590601
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine
SMILESCOc1ccc(C=NN=C(N)N)cc1CSc1ccc(C)cc1
InChIInChI=1S/C17H20N4OS/c1-12-3-6-15(7-4-12)23-11-14-9-13(5-8-16(14)22-2)10-20-21-17(18)19/h3-10H,11H2,1-2H3,(H4,18,19,21)
InChIKeyMLLPCVZRYIJBRO-UHFFFAOYSA-N
XLogP2.90
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine with MolForge

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Related Compounds

2-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593056
2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 168592187
2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine
CID 168592282
2-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593053
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
2-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 4654556
2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 17387507
2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168590615
2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 21195025
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135460252
2-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593046
benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611930

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine (CID 168590601) is 2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine is COc1ccc(C=NN=C(N)N)cc1CSc1ccc(C)cc1.
What is the InChIKey of 2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine?
The InChIKey is MLLPCVZRYIJBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-12-3-6-15(7-4-12)23-11-14-9-13(5-8-16(14)22-2)10-20-21-17(18)19/h3-10H,11H2,1-2H3,(H4,18,19,21).
What are the key properties of 2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine?
2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine has a molecular weight of 328.44 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine is sourced from PubChem (CID 168590601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).