2-amino-4-(4-methoxy-3-sulfanylphenyl)benzenecarboximidamide

C14H15N3OS — CID 143262019

IUPAC2-amino-4-(4-methoxy-3-sulfanylphenyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC)c(S)c2)cc1N
InChIInChI=1S/C14H15N3OS/c1-18-12-5-3-9(7-13(12)19)8-2-4-10(14(16)17)11(15)6-8/h2-7,19H,15H2,1H3,(H3,16,17)
InChIKeyVCBYQWLUORFNDK-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.52
Rot. Bonds3

About 2-amino-4-(4-methoxy-3-sulfanylphenyl)benzenecarboximidamide

2-amino-4-(4-methoxy-3-sulfanylphenyl)benzenecarboximidamide (PubChem CID 143262019) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-amino-4-(4-methoxy-3-sulfanylphenyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-amino-4-(4-methoxy-3-sulfanylphenyl)benzenecarboximidamide
PubChem CID143262019
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-amino-4-(4-methoxy-3-sulfanylphenyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC)c(S)c2)cc1N
InChIInChI=1S/C14H15N3OS/c1-18-12-5-3-9(7-13(12)19)8-2-4-10(14(16)17)11(15)6-8/h2-7,19H,15H2,1H3,(H3,16,17)
InChIKeyVCBYQWLUORFNDK-UHFFFAOYSA-N
XLogP2.52
TPSA85.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(5-fluoro-2-methoxyphenyl)benzenecarboximidamide
CID 143262005
2-amino-4-(3-fluoro-4-hydroxyphenyl)benzenecarboximidamide
CID 143262003
2-methoxy-4-methylbenzenecarboximidamide
CID 62306767
2,4-dimethoxybenzenecarboximidamide
CID 4138242
5-(3-amino-4-methoxyphenyl)-2-methoxyaniline
CID 22646067
4-chloro-2-methoxybenzenecarboximidamide
CID 63093709
2-bromo-4,5-dimethoxybenzenecarboximidamide
CID 60926806
2-amino-4-fluorobenzenecarboximidamide
CID 140514748
5-ethyl-2-methoxybenzenecarboximidamide
CID 82490617
2-bromo-3-fluoro-4-methoxybenzenecarboximidamide
CID 107536678
4-methyl-2-sulfanylbenzenecarboximidamide
CID 142196477
2-methoxy-4-(methylsulfanylmethyl)benzenecarboximidamide
CID 106791936

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxy-3-sulfanylphenyl)benzenecarboximidamide?
The IUPAC name of 2-amino-4-(4-methoxy-3-sulfanylphenyl)benzenecarboximidamide (CID 143262019) is 2-amino-4-(4-methoxy-3-sulfanylphenyl)benzenecarboximidamide.
What is the SMILES notation for 2-amino-4-(4-methoxy-3-sulfanylphenyl)benzenecarboximidamide?
The canonical SMILES for 2-amino-4-(4-methoxy-3-sulfanylphenyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(OC)c(S)c2)cc1N.
What is the InChIKey of 2-amino-4-(4-methoxy-3-sulfanylphenyl)benzenecarboximidamide?
The InChIKey is VCBYQWLUORFNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-18-12-5-3-9(7-13(12)19)8-2-4-10(14(16)17)11(15)6-8/h2-7,19H,15H2,1H3,(H3,16,17).
What are the key properties of 2-amino-4-(4-methoxy-3-sulfanylphenyl)benzenecarboximidamide?
2-amino-4-(4-methoxy-3-sulfanylphenyl)benzenecarboximidamide has a molecular weight of 273.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxy-3-sulfanylphenyl)benzenecarboximidamide is sourced from PubChem (CID 143262019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).