1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine

C19H25N3S — CID 10314385

IUPAC1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine
SMILES[H]/N=C(\N)N(Cc1ccc(C(C)(C)C)cc1)c1cccc(SC)c1
InChIInChI=1S/C19H25N3S/c1-19(2,3)15-10-8-14(9-11-15)13-22(18(20)21)16-6-5-7-17(12-16)23-4/h5-12H,13H2,1-4H3,(H3,20,21)
InChIKeyLBECUDQHEUDVQS-UHFFFAOYSA-N
MW327.50 g/mol
LogP4.61
Rot. Bonds4

About 1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine

1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine (PubChem CID 10314385) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine
PubChem CID10314385
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC Name1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine
SMILES[H]/N=C(\N)N(Cc1ccc(C(C)(C)C)cc1)c1cccc(SC)c1
InChIInChI=1S/C19H25N3S/c1-19(2,3)15-10-8-14(9-11-15)13-22(18(20)21)16-6-5-7-17(12-16)23-4/h5-12H,13H2,1-4H3,(H3,20,21)
InChIKeyLBECUDQHEUDVQS-UHFFFAOYSA-N
XLogP4.61
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 54.61
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 1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine (CID 10314385) is 1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine is [H]/N=C(\N)N(Cc1ccc(C(C)(C)C)cc1)c1cccc(SC)c1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine?
The InChIKey is LBECUDQHEUDVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S/c1-19(2,3)15-10-8-14(9-11-15)13-22(18(20)21)16-6-5-7-17(12-16)23-4/h5-12H,13H2,1-4H3,(H3,20,21).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine?
1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine has a molecular weight of 327.50 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-1-(3-methylsulfanylphenyl)guanidine is sourced from PubChem (CID 10314385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).