2-[4-(4-methylphenyl)sulfanylphenyl]guanidine

C14H15N3S — CID 3012610

IUPAC2-[4-(4-methylphenyl)sulfanylphenyl]guanidine
SMILESCc1ccc(Sc2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C14H15N3S/c1-10-2-6-12(7-3-10)18-13-8-4-11(5-9-13)17-14(15)16/h2-9H,1H3,(H4,15,16,17)
InChIKeyDBHGZFHPHXVHFI-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.05
Rot. Bonds3

About 2-[4-(4-methylphenyl)sulfanylphenyl]guanidine

2-[4-(4-methylphenyl)sulfanylphenyl]guanidine (PubChem CID 3012610) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfanylphenyl]guanidine.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfanylphenyl]guanidine
PubChem CID3012610
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name2-[4-(4-methylphenyl)sulfanylphenyl]guanidine
SMILESCc1ccc(Sc2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C14H15N3S/c1-10-2-6-12(7-3-10)18-13-8-4-11(5-9-13)17-14(15)16/h2-9H,1H3,(H4,15,16,17)
InChIKeyDBHGZFHPHXVHFI-UHFFFAOYSA-N
XLogP3.05
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
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 2-[4-(4-methylphenyl)sulfanylphenyl]guanidine?
The IUPAC name of 2-[4-(4-methylphenyl)sulfanylphenyl]guanidine (CID 3012610) is 2-[4-(4-methylphenyl)sulfanylphenyl]guanidine.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfanylphenyl]guanidine?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfanylphenyl]guanidine is Cc1ccc(Sc2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfanylphenyl]guanidine?
The InChIKey is DBHGZFHPHXVHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-10-2-6-12(7-3-10)18-13-8-4-11(5-9-13)17-14(15)16/h2-9H,1H3,(H4,15,16,17).
What are the key properties of 2-[4-(4-methylphenyl)sulfanylphenyl]guanidine?
2-[4-(4-methylphenyl)sulfanylphenyl]guanidine has a molecular weight of 257.36 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfanylphenyl]guanidine is sourced from PubChem (CID 3012610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).