4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide

C15H15BrN2OS — CID 106791920

IUPAC4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C15H15BrN2OS/c1-19-14-8-10(2-7-13(14)15(17)18)9-20-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3,(H3,17,18)
InChIKeyPPGRMEJFSCWSSX-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.03
Rot. Bonds5

About 4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide

4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide (PubChem CID 106791920) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
PubChem CID106791920
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C15H15BrN2OS/c1-19-14-8-10(2-7-13(14)15(17)18)9-20-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3,(H3,17,18)
InChIKeyPPGRMEJFSCWSSX-UHFFFAOYSA-N
XLogP4.03
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 106791862
4-[(3,4-dimethylphenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 106791895
2-methoxy-4-(methylsulfanylmethyl)benzenecarboximidamide
CID 106791936
4-[(4-bromophenoxy)methyl]-2-methoxybenzenecarboximidamide
CID 106791107
5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 65339872
2-methoxy-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]benzenecarboximidamide
CID 106792003
2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
CID 106791383
5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 65340065
2,4-dimethoxybenzenecarboximidamide
CID 4138242
2-methoxy-4-methylbenzenecarboximidamide
CID 62306767
2-methoxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 106790530
4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxybenzenecarboximidamide
CID 106790869

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide?
The IUPAC name of 4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide (CID 106791920) is 4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide?
The canonical SMILES for 4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2ccc(Br)cc2)cc1OC.
What is the InChIKey of 4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide?
The InChIKey is PPGRMEJFSCWSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-19-14-8-10(2-7-13(14)15(17)18)9-20-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3,(H3,17,18).
What are the key properties of 4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide?
4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide has a molecular weight of 351.27 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 106791920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).