2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid

C16H20ClN5O3S — CID 50939085

IUPAC2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(Cl)cc1/N=C(\N)N=C(N)N.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H12ClN5.C7H8O3S/c1-5-2-3-6(10)4-7(5)14-9(13)15-8(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h2-4H,1H3,(H6,11,12,13,14,15);2-5H,1H3,(H,8,9,10)
InChIKeyROYFJPXJUSBIQA-UHFFFAOYSA-N
MW397.89 g/mol
LogP2.11
Rot. Bonds2

About 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid

2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid (PubChem CID 50939085) has the molecular formula C16H20ClN5O3S and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid
PubChem CID50939085
Molecular FormulaC16H20ClN5O3S
Molecular Weight397.89 g/mol
Exact Mass397.10
IUPAC Name2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid
SMILESCc1ccc(Cl)cc1/N=C(\N)N=C(N)N.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H12ClN5.C7H8O3S/c1-5-2-3-6(10)4-7(5)14-9(13)15-8(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h2-4H,1H3,(H6,11,12,13,14,15);2-5H,1H3,(H,8,9,10)
InChIKeyROYFJPXJUSBIQA-UHFFFAOYSA-N
XLogP2.11
TPSA157.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid
CID 168605986
4-methylbenzenesulfonic acid
CID 157221593
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
bis(1-(diaminomethylidene)-2-(2,4-dimethylphenyl)guanidine);ethene
CID 70011870
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-chlorobenzenesulfonic acid;hydrazine
CID 157127100

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid (CID 50939085) is 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid is Cc1ccc(Cl)cc1/N=C(\N)N=C(N)N.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid?
The InChIKey is ROYFJPXJUSBIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5.C7H8O3S/c1-5-2-3-6(10)4-7(5)14-9(13)15-8(11)12;1-6-2-4-7(5-3-6)11(8,9)10/h2-4H,1H3,(H6,11,12,13,14,15);2-5H,1H3,(H,8,9,10).
What are the key properties of 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid?
2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid has a molecular weight of 397.89 g/mol, XLogP of 2.11, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 50939085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).