5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide

C14H13BrN2S — CID 114893594

IUPAC5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1Sc1ccc(C)cc1
InChIInChI=1S/C14H13BrN2S/c1-9-2-5-11(6-3-9)18-13-7-4-10(15)8-12(13)14(16)17/h2-8H,1H3,(H3,16,17)
InChIKeyLDXDCNACBWPNST-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.19
Rot. Bonds3

About 5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide

5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide (PubChem CID 114893594) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide
PubChem CID114893594
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1Sc1ccc(C)cc1
InChIInChI=1S/C14H13BrN2S/c1-9-2-5-11(6-3-9)18-13-7-4-10(15)8-12(13)14(16)17/h2-8H,1H3,(H3,16,17)
InChIKeyLDXDCNACBWPNST-UHFFFAOYSA-N
XLogP4.19
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 54.19
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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Related Compounds

5-bromo-2-(4-propan-2-ylphenyl)sulfanylbenzenecarboximidamide
CID 114893597
5-bromo-2-(2,5-dimethylphenyl)sulfanylbenzenecarboximidamide
CID 114893614
4-chloro-2-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 55179845
4-bromo-2-(4-methoxyphenyl)sulfanylbenzenecarboximidamide
CID 114905157
4-bromo-2-(4-methylsulfonylphenyl)sulfanylbenzenecarboximidamide
CID 114905215
5-bromo-2-(1,3-oxazol-2-ylsulfanyl)benzenecarboximidamide
CID 106922788
5-bromo-2-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 114893629
5-bromo-2-(3-methoxypropylsulfanyl)benzenecarboximidamide
CID 114893666
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide
CID 43320980
5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzenecarboximidamide
CID 114893602
2-bromo-3-fluoro-4-(3-methylphenyl)sulfanylbenzenecarboximidamide
CID 107537084
5-bromo-2-(1-cyclopentyltetrazol-5-yl)sulfanylbenzenecarboximidamide
CID 114893606

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide (CID 114893594) is 5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1cc(Br)ccc1Sc1ccc(C)cc1.
What is the InChIKey of 5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide?
The InChIKey is LDXDCNACBWPNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c1-9-2-5-11(6-3-9)18-13-7-4-10(15)8-12(13)14(16)17/h2-8H,1H3,(H3,16,17).
What are the key properties of 5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide?
5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide has a molecular weight of 321.24 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylphenyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 114893594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).