1-(diaminomethylidene)-2-(2-methylsulfanylphenyl)guanidine

C9H13N5S — CID 2730204

IUPAC1-(diaminomethylidene)-2-(2-methylsulfanylphenyl)guanidine
SMILESCSc1ccccc1/N=C(\N)N=C(N)N
InChIInChI=1S/C9H13N5S/c1-15-7-5-3-2-4-6(7)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)
InChIKeyRGVSKKLRICJSNS-UHFFFAOYSA-N
MW223.31 g/mol
LogP0.63
Rot. Bonds2

About 1-(diaminomethylidene)-2-(2-methylsulfanylphenyl)guanidine

1-(diaminomethylidene)-2-(2-methylsulfanylphenyl)guanidine (PubChem CID 2730204) has the molecular formula C9H13N5S and a molecular weight of 223.31 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(2-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(2-methylsulfanylphenyl)guanidine
PubChem CID2730204
Molecular FormulaC9H13N5S
Molecular Weight223.31 g/mol
Exact Mass223.09
IUPAC Name1-(diaminomethylidene)-2-(2-methylsulfanylphenyl)guanidine
SMILESCSc1ccccc1/N=C(\N)N=C(N)N
InChIInChI=1S/C9H13N5S/c1-15-7-5-3-2-4-6(7)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)
InChIKeyRGVSKKLRICJSNS-UHFFFAOYSA-N
XLogP0.63
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 50.63
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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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-(2-methylsulfanylphenyl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(2-methylsulfanylphenyl)guanidine (CID 2730204) is 1-(diaminomethylidene)-2-(2-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(2-methylsulfanylphenyl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(2-methylsulfanylphenyl)guanidine is CSc1ccccc1/N=C(\N)N=C(N)N.
What is the InChIKey of 1-(diaminomethylidene)-2-(2-methylsulfanylphenyl)guanidine?
The InChIKey is RGVSKKLRICJSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S/c1-15-7-5-3-2-4-6(7)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14).
What are the key properties of 1-(diaminomethylidene)-2-(2-methylsulfanylphenyl)guanidine?
1-(diaminomethylidene)-2-(2-methylsulfanylphenyl)guanidine has a molecular weight of 223.31 g/mol, XLogP of 0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(2-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 2730204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).