1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine

C16H19N5S — CID 168602053

IUPAC1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine
SMILESCc1ccc(CSc2ccccc2/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C16H19N5S/c1-11-6-8-12(9-7-11)10-22-14-5-3-2-4-13(14)20-16(19)21-15(17)18/h2-9H,10H2,1H3,(H6,17,18,19,20,21)
InChIKeyGYTYKLFHKHEYBK-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.51
Rot. Bonds4

About 1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine

1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine (PubChem CID 168602053) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine
PubChem CID168602053
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine
SMILESCc1ccc(CSc2ccccc2/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C16H19N5S/c1-11-6-8-12(9-7-11)10-22-14-5-3-2-4-13(14)20-16(19)21-15(17)18/h2-9H,10H2,1H3,(H6,17,18,19,20,21)
InChIKeyGYTYKLFHKHEYBK-UHFFFAOYSA-N
XLogP2.51
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(diaminomethylidene)-2-(2-methylphenyl)guanidine
CID 7155
1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid
CID 176527766
1-(2-benzylsulfanylphenyl)-N-(4-methylphenyl)-1-phenylmethanimine
CID 10739355
1-(diaminomethylidene)-2-[2-(pyrazol-1-ylmethyl)phenyl]guanidine
CID 168605760
(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995627
bis(1-(diaminomethylidene)-2-(2,4-dimethylphenyl)guanidine);ethene
CID 70011870
1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine
CID 168602691
1-(diaminomethylidene)-2-[2-(methoxymethoxy)phenyl]guanidine
CID 168602475
1-(diaminomethylidene)-2-[1-(4-methylphenyl)ethyl]guanidine
CID 83036544
1-(diaminomethylidene)-2-(3-methyl-2-phenoxyphenyl)guanidine
CID 168604045
1-(diaminomethylidene)-2-[2-(3-phenylpropoxy)phenyl]guanidine
CID 168602050
1-benzylsulfanyl-4-methylbenzene
CID 10940369

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine (CID 168602053) is 1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine is Cc1ccc(CSc2ccccc2/N=C(\N)N=C(N)N)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine?
The InChIKey is GYTYKLFHKHEYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-11-6-8-12(9-7-11)10-22-14-5-3-2-4-13(14)20-16(19)21-15(17)18/h2-9H,10H2,1H3,(H6,17,18,19,20,21).
What are the key properties of 1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine?
1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine has a molecular weight of 313.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2-[(4-methylphenyl)methylsulfanyl]phenyl]guanidine is sourced from PubChem (CID 168602053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).